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CAS 453555-03-8 2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-propionamide molecular structure lightbox
CAS RN: 453555-03-8

2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-propionamide

  • Product code: SSC-153103
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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 453555-03-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

453555-03-8 / 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

Standard CAS: 453555-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
453555-03-8
Multi CAS
No
Molecular Formula
C16H18N6O2S2
Molecular Weight
390.500000
Exact Mass
390.093266
InChI
InChI=1S/C16H18N6O2S2/c1-9-12(14(24)22(21(9)3)11-7-5-4-6-8-11)18-13(23)10(2)25-16-20-19-15(17)26-16/h4-8,10H,1-3H3,(H2,17,19)(H,18,23)
InChIKey
SSBKHOFUKIKJGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
104.02
TPSA
107.83

LogP / Solubility

WLOGP
2.04
MLOGP
1.82
XLogP3
2.4
Consensus LogP
2.09
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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