CAS RN: 1280298-31-8
2-((4,5-Diphenyloxazol-2-yl)thio)-N-is obutylpropanamide
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1280298-31-8
- Purity/Analytical Methods: >99.0%
1280298-31-8 / 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-methylpropyl)propanamide
Basic Information
CAS
1280298-31-8
Multi CAS
No
Molecular Formula
C22H24N2O2S
Molecular Weight
380.500000
Exact Mass
380.155849
SMILES
CC(C)CNC(=O)C(C)SC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H24N2O2S/c1-15(2)14-23-21(25)16(3)27-22-24-19(17-10-6-4-7-11-17)20(26-22)18-12-8-5-9-13-18/h4-13,15-16H,14H2,1-3H3,(H,23,25)
InChIKey
VJJZPDDNFBJIGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
110.54
TPSA
55.13
LogP / Solubility
WLOGP
5.26
MLOGP
4.65
XLogP3
5.6
Consensus LogP
5.17
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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