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CAS 179102-65-9 Benzamide, N-[5-[3-[(4-chlorophenyl)sulfonyl]propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(1,1-dimethylethyl)-2-thiazolyl]methoxy]- molecular structure lightbox
CAS RN: 179102-65-9

Benzamide, N-[5-[3-[(4-chlorophenyl)sulfonyl]propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(1,1-dimethylethyl)-2-thiazolyl]methoxy]-

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Batchno.20250730 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS179102-65-9
  • Purity/Analytical Methods: >99.0%
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179102-65-9 / 3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]benzamide

Standard CAS: 179102-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179102-65-9
Multi CAS
No
Molecular Formula
C32H33ClN6O5S2
Molecular Weight
681.200000
Exact Mass
680.164238
SMILES
CC(C)(C)C1=CSC(=N1)COC2=CC=CC(=C2)C(=O)NC3=C(C=CC(=C3)CCCS(=O)(=O)C4=CC=C(C=C4)Cl)OCC5=NNN=N5
InChI
InChI=1S/C32H33ClN6O5S2/c1-32(2,3)28-20-45-30(35-28)19-43-24-8-4-7-22(17-24)31(40)34-26-16-21(9-14-27(26)44-18-29-36-38-39-37-29)6-5-15-46(41,42)25-12-10-23(33)11-13-25/h4,7-14,16-17,20H,5-6,15,18-19H2,1-3H3,(H,34,40)(H,36,37,38,39)
InChIKey
ZEZUDOUQZAREDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
28
Fraction Csp3
0.28
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
2
Molar refractivity
176.32
TPSA
149.05

LogP / Solubility

WLOGP
6.42
MLOGP
5.71
XLogP3
6.2
Consensus LogP
6.11
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-9.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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