CAS RN: 1800044-75-0
(Z)-N-(1-Chloro-1-(2-cyanophenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251214 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1800044-75-0
- Purity/Analytical Methods: >99.0%
1800044-75-0 / N-[(Z)-1-chloro-1-(2-cyanophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
Basic Information
CAS
1800044-75-0
Multi CAS
No
Molecular Formula
C22H20ClN3O2
Molecular Weight
393.900000
Exact Mass
393.124405
SMILES
C1CCN(CC1)C(=O)/C(=C(\C2=CC=CC=C2C#N)/Cl)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H20ClN3O2/c23-19(18-12-6-5-11-17(18)15-24)20(22(28)26-13-7-2-8-14-26)25-21(27)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-14H2,(H,25,27)/b20-19-
InChIKey
NGVZUTVHMQIWGL-VXPUYCOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
108.27
TPSA
73.2
LogP / Solubility
WLOGP
3.91
MLOGP
3.46
XLogP3
3.8
Consensus LogP
3.72
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
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)
-2.35
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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