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CAS 874590-32-6 1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine molecular structure lightbox
CAS RN: 874590-32-6

1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine

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  • Product code: starshine_CAS874590-32-6
  • Purity/Analytical Methods: >99.0%
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874590-32-6 / 1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine

Standard CAS: 874590-32-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874590-32-6
Multi CAS
No
Molecular Formula
C17H17N3O2S
Molecular Weight
327.400000
Exact Mass
327.104148
InChI
InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)
InChIKey
LONXCUOJVJLTIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.68
TPSA
61.77

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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