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CAS 873581-19-2 2-Pyrrolidinecarboxamide, N-(4-phenyl-1,2,3-thiadiazol-5-yl)-, monohydrochloride, (2S)- (9CI) molecular structure lightbox
CAS RN: 873581-19-2

2-Pyrrolidinecarboxamide, N-(4-phenyl-1,2,3-thiadiazol-5-yl)-, monohydrochloride, (2S)- (9CI)

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  • Product code: starshine_CAS873581-19-2
  • Purity/Analytical Methods: >99.0%
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873581-19-2 / (2S)-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;hydrochloride

Standard CAS: 873581-19-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
873581-19-2
Multi CAS
Yes
Molecular Formula
C13H15CLN4OS
Molecular Weight
310.800000
Exact Mass
310.065510
InChI
InChI=1S/C13H14N4OS.ClH/c18-12(10-7-4-8-14-10)15-13-11(16-17-19-13)9-5-2-1-3-6-9;/h1-3,5-6,10,14H,4,7-8H2,(H,15,18);1H/t10-;/m0./s1
InChIKey
NGBVAHRTTWFEBN-PPHPATTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.25
TPSA
66.91

LogP / Solubility

WLOGP
2.32
MLOGP
2.05
XLogP3
2.32
Consensus LogP
2.23
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly 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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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