N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C21H23ClN2O2S — CID 46575630

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C21H23ClN2O2S/c1-15(18-8-9-19(22)27-18)23-21(26)17-11-13-24(14-12-17)20(25)10-7-16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3,(H,23,26)/b10-7+
InChIKeyDYZFWLZGLSGLTE-JXMROGBWSA-N
MW402.95 g/mol
LogP4.53
Rot. Bonds5

About N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 46575630) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID46575630
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C21H23ClN2O2S/c1-15(18-8-9-19(22)27-18)23-21(26)17-11-13-24(14-12-17)20(25)10-7-16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3,(H,23,26)/b10-7+
InChIKeyDYZFWLZGLSGLTE-JXMROGBWSA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 17485493
4-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783143
1-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-4-N-methylpiperidine-1,4-dicarboxamide
CID 97088653
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 18734983
N-[1-(furan-2-yl)propan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55614736
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26291728
N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 76854172

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 46575630) is N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is DYZFWLZGLSGLTE-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-15(18-8-9-19(22)27-18)23-21(26)17-11-13-24(14-12-17)20(25)10-7-16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3,(H,23,26)/b10-7+.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 46575630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).