CAS RN: 1001753-24-7
N-(4-Mesitylthiazol-2-yl)benzaMide
Product Availability
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5 package records3 with current stock3 grade groups
- Product code: starshine_CAS1001753-24-7
- Purity/Analytical Methods: >99.0%
1001753-24-7 / N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
INH6 | N-(4-mesitylthiazol-2-yl)benzamide | N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
Basic Information
CAS
1001753-24-7
Multi CAS
Yes
Molecular Formula
C19H18N2OS
Molecular Weight
322.400000
Exact Mass
322.113984
SMILES
CC1=CC(=C(C(=C1)C)C2=CSC(=N2)NC(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C19H18N2OS/c1-12-9-13(2)17(14(3)10-12)16-11-23-19(20-16)21-18(22)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,20,21,22)
InChIKey
WCZLNJTXHZPHLM-UHFFFAOYSA-N
Synonyms
INH6
N-(4-mesitylthiazol-2-yl)benzamide
N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
N-[4-(2,4,6-Trimethylphenyl)thiazol-2-yl]benzamide
INH6?
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.16
TPSA
41.99
LogP / Solubility
WLOGP
4.99
MLOGP
4.4
XLogP3
4.9
Consensus LogP
4.76
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
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
No
Log Kp (skin permeation)
-1.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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