CAS RN: 692869-38-8
2-(4-methoxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
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- Product code: starshine_CAS692869-38-8
- Purity/Analytical Methods: >99.0%
692869-38-8 / 2-(4-methoxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
Basic Information
CAS
692869-38-8
Multi CAS
No
Molecular Formula
C17H15N3O2S
Molecular Weight
325.400000
Exact Mass
325.088498
InChI
InChI=1S/C17H15N3O2S/c1-22-14-4-2-12(3-5-14)10-16(21)20-17-19-15(11-23-17)13-6-8-18-9-7-13/h2-9,11H,10H2,1H3,(H,19,20,21)
InChIKey
ALHMHPNOEONPMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.67
TPSA
64.11
LogP / Solubility
WLOGP
3.39
MLOGP
3
XLogP3
2.6
Consensus LogP
3
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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