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CAS 480450-85-9 Acetic acid, 2-[[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]amino]-2-oxo-, ethyl ester molecular structure lightbox
CAS RN: 480450-85-9

Acetic acid, 2-[[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]amino]-2-oxo-, ethyl ester

  • Product code: SSC-155029
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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: 0.1g
  • 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 480450-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

480450-85-9 / ethyl 2-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]amino]-2-oxoacetate

Standard CAS: 480450-85-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
480450-85-9
Multi CAS
Yes
Molecular Formula
C21H31N5O5S
Molecular Weight
465.600000
Exact Mass
465.204590
InChI
InChI=1S/C21H31N5O5S/c1-5-31-21(30)18(28)22-13-7-6-12(20(29)25(2)3)10-15(13)23-17(27)19-24-14-8-9-26(4)11-16(14)32-19/h12-13,15H,5-11H2,1-4H3,(H,22,28)(H,23,27)/t12-,13-,15+/m0/s1
InChIKey
QKJLAWLACPRXCK-KCQAQPDRSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
118
TPSA
120.94

LogP / Solubility

WLOGP
0.17
MLOGP
0.18
XLogP3
0.9
Consensus LogP
0.42
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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