CAS RN: 1390537-56-0
2-((4,5-Diphenyloxazol-2-yl)thio)-N-pr opylpropanamide
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1390537-56-0
- Purity/Analytical Methods: >99.0%
1390537-56-0 / 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-propylpropanamide
Basic Information
CAS
1390537-56-0
Multi CAS
No
Molecular Formula
C21H22N2O2S
Molecular Weight
366.500000
Exact Mass
366.140199
SMILES
CCCNC(=O)C(C)SC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H22N2O2S/c1-3-14-22-20(24)15(2)26-21-23-18(16-10-6-4-7-11-16)19(25-21)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3,(H,22,24)
InChIKey
IPPLJELBSPCXSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
105.99
TPSA
55.13
LogP / Solubility
WLOGP
5.02
MLOGP
4.43
XLogP3
5.1
Consensus LogP
4.85
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
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)
-1.39
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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