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CAS 1204669-69-1 Carbamic acid,N-[[[2-[[4-[4-(3-bromo-4-fluorophenyl)-4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]amino]sulfonyl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1204669-69-1

Carbamic acid,N-[[[2-[[4-[4-(3-bromo-4-fluorophenyl)-4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]amino]sulfonyl]-, 1,1-dimethylethyl ester

  • Product code: SSC-021485
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1204669-69-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1204669-69-1 / tert-butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate

tert-Butyl N-(2-((4-(4-(3-bromo-4-fluorophenyl)-5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-yl)amino)ethyl)sulfamoylcarbamate | Carbamic acid, N-[[[2-[[4-[4-(3-bromo-4-fluorophenyl)-4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]amino]sulfonyl]-, 1,1-dimethylethyl ester | C17H19BrFN7O7S

Standard CAS: 1204669-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204669-69-1
Multi CAS
No
Molecular Formula
C17H19BrFN7O7S
Molecular Weight
564.300000
Exact Mass
563.023410
SMILES
CC(C)(C)OC(=O)NS(=O)(=O)NCCNC1=NON=C1C2=NOC(=O)N2C3=CC(=C(C=C3)F)Br
InChI
InChI=1S/C17H19BrFN7O7S/c1-17(2,3)31-15(27)25-34(29,30)21-7-6-20-13-12(22-33-23-13)14-24-32-16(28)26(14)9-4-5-11(19)10(18)8-9/h4-5,8,21H,6-7H2,1-3H3,(H,20,23)(H,25,27)
InChIKey
VWOMOYGWCJQWQR-UHFFFAOYSA-N
Synonyms
tert-Butyl N-(2-((4-(4-(3-bromo-4-fluorophenyl)-5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-yl)amino)ethyl)sulfamoylcarbamate Carbamic acid, N-[[[2-[[4-[4-(3-bromo-4-fluorophenyl)-4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]amino]sulfonyl]-, 1,1-dimethylethyl ester C17H19BrFN7O7S MFCD28399150 tert-Butyl ({[2-({4-[4-(3-bromo-4-fluorophenyl)-5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl}amino)ethyl]amino}sulfonyl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
3
Molar refractivity
117.83
TPSA
183.48

LogP / Solubility

WLOGP
1.55
MLOGP
1.41
XLogP3
2.4
Consensus LogP
1.79
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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