![CAS 330829-30-6 N-[[[3-[(Benzoyl)amino]phenyl]amino](thioxo)methyl]-3,4,5-trimethoxybenzamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/330829-30-6.gif)
CAS RN: 330829-30-6
N-[[[3-[(Benzoyl)amino]phenyl]amino](thioxo)methyl]-3,4,5-trimethoxybenzamide
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS330829-30-6
- Purity/Analytical Methods: >99.0%
330829-30-6 / N-[(3-benzamidophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
Basic Information
CAS
330829-30-6
Multi CAS
No
Molecular Formula
C24H23N3O5S
Molecular Weight
465.500000
Exact Mass
465.135842
InChI
InChI=1S/C24H23N3O5S/c1-30-19-12-16(13-20(31-2)21(19)32-3)23(29)27-24(33)26-18-11-7-10-17(14-18)25-22(28)15-8-5-4-6-9-15/h4-14H,1-3H3,(H,25,28)(H2,26,27,29,33)
InChIKey
KVQVEZQDNHMQJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
130.62
TPSA
97.92
LogP / Solubility
WLOGP
4.09
MLOGP
3.63
XLogP3
4.3
Consensus LogP
4.01
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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