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CAS 1800044-79-4 (Z)-N-(1-(4-Bromophenyl)-1-chloro-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide molecular structure lightbox
CAS RN: 1800044-79-4

(Z)-N-(1-(4-Bromophenyl)-1-chloro-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1800044-79-4
  • Purity/Analytical Methods: >99.0%
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1800044-79-4 / N-[(Z)-1-(4-bromophenyl)-1-chloro-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

Standard CAS: 1800044-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1800044-79-4
Multi CAS
No
Molecular Formula
C21H20BrClN2O2
Molecular Weight
447.800000
Exact Mass
446.039670
SMILES
C1CCN(CC1)C(=O)/C(=C(\C2=CC=C(C=C2)Br)/Cl)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H20BrClN2O2/c22-17-11-9-15(10-12-17)18(23)19(21(27)25-13-5-2-6-14-25)24-20(26)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18-
InChIKey
CANGESFNPVWVGQ-HNENSFHCSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
111.25
TPSA
49.41

LogP / Solubility

WLOGP
4.8
MLOGP
4.25
XLogP3
4.8
Consensus LogP
4.62
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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
Yes
Log Kp (skin permeation)
-2.04

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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