![CAS 2559703-06-7 Benzeneacetamide, N-cycloheptyl-α-[(4,5-dihydro-1-methyl-1H-imidazol-2-yl)thio]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2559703-06-7.gif)
CAS RN: 2559703-06-7
Benzeneacetamide, N-cycloheptyl-α-[(4,5-dihydro-1-methyl-1H-imidazol-2-yl)thio]-
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS2559703-06-7
- Purity/Analytical Methods: >99.0%
2559703-06-7 / N-cycloheptyl-2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]-2-phenylacetamide
Basic Information
CAS
2559703-06-7
Multi CAS
No
Molecular Formula
C19H27N3OS
Molecular Weight
345.500000
Exact Mass
345.187484
SMILES
CN1CCN=C1SC(C2=CC=CC=C2)C(=O)NC3CCCCCC3
InChI
InChI=1S/C19H27N3OS/c1-22-14-13-20-19(22)24-17(15-9-5-4-6-10-15)18(23)21-16-11-7-2-3-8-12-16/h4-6,9-10,16-17H,2-3,7-8,11-14H2,1H3,(H,21,23)
InChIKey
OXBMBNASDMMXSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.34
TPSA
44.7
LogP / Solubility
WLOGP
3.6
MLOGP
3.19
XLogP3
3.7
Consensus LogP
3.5
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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