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CAS 354126-20-8 N-{2-[(4-chlorobenzyl)sulfanyl]-1,3-benzothiazol-6-yl}-2-(morpholin-4-ylcarbonyl)benzamide molecular structure lightbox
CAS RN: 354126-20-8

N-{2-[(4-chlorobenzyl)sulfanyl]-1,3-benzothiazol-6-yl}-2-(morpholin-4-ylcarbonyl)benzamide

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250329 100mg Out of stock Inquiry
Batchno.20260525 25mg In stock Shenzhen Inquiry
Batchno.20251205 50mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS354126-20-8
  • Purity/Analytical Methods: >99.0%
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354126-20-8 / N-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide

Standard CAS: 354126-20-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
354126-20-8
Multi CAS
No
Molecular Formula
C26H22CLN3O3S2
Molecular Weight
524.100000
Exact Mass
523.079112
InChI
InChI=1S/C26H22ClN3O3S2/c27-18-7-5-17(6-8-18)16-34-26-29-22-10-9-19(15-23(22)35-26)28-24(31)20-3-1-2-4-21(20)25(32)30-11-13-33-14-12-30/h1-10,15H,11-14,16H2,(H,28,31)
InChIKey
GMOURXCDGUPWHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
141.75
TPSA
71.53

LogP / Solubility

WLOGP
5.97
MLOGP
5.29
XLogP3
5.3
Consensus LogP
5.52
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3.5

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