4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide

C23H26ClN5O3 — CID 55746331

IUPAC4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-16(30)17-2-5-19(6-3-17)27-10-12-28(13-11-27)23(32)26-18-4-7-21(20(24)14-18)29-9-8-25-22(31)15-29/h2-7,14H,8-13,15H2,1H3,(H,25,31)(H,26,32)
InChIKeyUUNRTONJGWAGQW-UHFFFAOYSA-N
MW455.95 g/mol
LogP2.83
Rot. Bonds4

About 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide

4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 55746331) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide
PubChem CID55746331
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-16(30)17-2-5-19(6-3-17)27-10-12-28(13-11-27)23(32)26-18-4-7-21(20(24)14-18)29-9-8-25-22(31)15-29/h2-7,14H,8-13,15H2,1H3,(H,25,31)(H,26,32)
InChIKeyUUNRTONJGWAGQW-UHFFFAOYSA-N
XLogP2.83
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-(4-acetylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86920409
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
4-[(E)-3-[3-chloro-4-(3-oxopiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55710568
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55710749
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 55663147
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea
CID 55746489

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide (CID 55746331) is 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is UUNRTONJGWAGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-16(30)17-2-5-19(6-3-17)27-10-12-28(13-11-27)23(32)26-18-4-7-21(20(24)14-18)29-9-8-25-22(31)15-29/h2-7,14H,8-13,15H2,1H3,(H,25,31)(H,26,32).
What are the key properties of 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide?
4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 55746331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).