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CAS 1385506-57-9 N-(tert-Butyl)-2-((4,5-diphenyloxazol-2 -yl)thio)propanamide molecular structure lightbox
CAS RN: 1385506-57-9

N-(tert-Butyl)-2-((4,5-diphenyloxazol-2 -yl)thio)propanamide

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  • Product code: starshine_CAS1385506-57-9
  • Purity/Analytical Methods: >99.0%
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1385506-57-9 / N-tert-butyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide

Standard CAS: 1385506-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385506-57-9
Multi CAS
No
Molecular Formula
C22H24N2O2S
Molecular Weight
380.500000
Exact Mass
380.155849
SMILES
CC(C(=O)NC(C)(C)C)SC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H24N2O2S/c1-15(20(25)24-22(2,3)4)27-21-23-18(16-11-7-5-8-12-16)19(26-21)17-13-9-6-10-14-17/h5-15H,1-4H3,(H,24,25)
InChIKey
UYSXVXXNXVOEIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
110.59
TPSA
55.13

LogP / Solubility

WLOGP
5.4
MLOGP
4.78
XLogP3
5.2
Consensus LogP
5.13
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
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)
-1.2

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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