![CAS 915087-16-0 4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl]-N-methylbenzamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/915087-16-0.gif)
CAS RN: 915087-16-0
4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl]-N-methylbenzamide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS915087-16-0
- Purity/Analytical Methods: >99.0%
915087-16-0 / 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
Basic Information
CAS
915087-16-0
Multi CAS
No
Molecular Formula
C21F3H17N4O2S
Molecular Weight
446.400000
Exact Mass
446.102431
InChI
InChI=1S/C21H17F3N4O2S/c1-20(2)18(30)27(15-9-6-13(11-25)16(10-15)21(22,23)24)19(31)28(20)14-7-4-12(5-8-14)17(29)26-3/h4-10H,1-3H3,(H,26,29)
InChIKey
GOTJOTNPYGBVOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
112.63
TPSA
76.44
LogP / Solubility
WLOGP
3.85
MLOGP
3.42
XLogP3
3.5
Consensus LogP
3.59
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.12
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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