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CAS 356776-32-4 2-[(6-methoxy-1H-benzimidazol-2-yl)thio]-N-(4-nitrophenyl)-acetamide molecular structure lightbox
CAS RN: 356776-32-4

2-[(6-methoxy-1H-benzimidazol-2-yl)thio]-N-(4-nitrophenyl)-acetamide

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6 package records6 with current stock1 grade group
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Batchno.20251001 100mg In stock Inquiry
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  • Product code: starshine_CAS356776-32-4
  • Purity/Analytical Methods: >99.0%
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356776-32-4 / 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

Standard CAS: 356776-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
356776-32-4
Multi CAS
No
Molecular Formula
C16H14N4O4S
Molecular Weight
358.400000
Exact Mass
358.073576
InChI
InChI=1S/C16H14N4O4S/c1-24-12-6-7-13-14(8-12)19-16(18-13)25-9-15(21)17-10-2-4-11(5-3-10)20(22)23/h2-8H,9H2,1H3,(H,17,21)(H,18,19)
InChIKey
LYQDSNOFTIZWAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
95.1
TPSA
110.15

LogP / Solubility

WLOGP
3.21
MLOGP
2.84
XLogP3
3
Consensus LogP
3.02
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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
Yes
Log Kp (skin permeation)
-2.63

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
2.5

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