CAS RN: 2194903-42-7
H3B-120
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2194903-42-7
- Purity/Analytical Methods: >99.0%
2194903-42-7 / 1-N-benzyl-1-N-methyl-4-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
Basic Information
CAS
2194903-42-7
Multi CAS
No
Molecular Formula
C19H24N4O2S
Molecular Weight
372.500000
Exact Mass
372.161997
SMILES
CC1=CSC(=N1)NC(=O)C2CCN(CC2)C(=O)N(C)CC3=CC=CC=C3
InChI
InChI=1S/C19H24N4O2S/c1-14-13-26-18(20-14)21-17(24)16-8-10-23(11-9-16)19(25)22(2)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,20,21,24)
InChIKey
ZEVOZXRSCSSPAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
103.08
TPSA
65.54
LogP / Solubility
WLOGP
3.35
MLOGP
2.97
XLogP3
2.3
Consensus LogP
2.87
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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