CAS RN: 1800044-76-1
(Z)-N-(1-Chloro-1-(2-nitrophenyl)-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.20250531 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1800044-76-1
- Purity/Analytical Methods: >99.0%
1800044-76-1 / N-[(Z)-1-chloro-1-(2-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
Basic Information
CAS
1800044-76-1
Multi CAS
No
Molecular Formula
C21H20ClN3O4
Molecular Weight
413.900000
Exact Mass
413.114234
SMILES
C1CCN(CC1)C(=O)/C(=C(\C2=CC=CC=C2[N+](=O)[O-])/Cl)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H20ClN3O4/c22-18(16-11-5-6-12-17(16)25(28)29)19(21(27)24-13-7-2-8-14-24)23-20(26)15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2,(H,23,26)/b19-18-
InChIKey
HKYNVJXJYRVKTL-HNENSFHCSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
110.21
TPSA
92.55
LogP / Solubility
WLOGP
3.94
MLOGP
3.5
XLogP3
3.9
Consensus LogP
3.78
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
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)
-2.44
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
Customers Also Viewed
-
(Z)-N-(1-(2-Bromophenyl)-1-chloro-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide
- CAS RN: 1800044-77-2
- Product Code: starshine_CAS1800044-77-2
- Purity/Analytical method: >99.0%
-
(Z)-N-(1-(4-Bromophenyl)-1-chloro-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide
- CAS RN: 1800044-79-4
- Product Code: starshine_CAS1800044-79-4
- Purity/Analytical method: >99.0%
-
-
Borussertib
- CAS RN: 1800070-77-2
- Product Code: starshine_CAS1800070-77-2
- Purity/Analytical method: >99.0%
-
-
