1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide

C24H27ClN2O3S — CID 153353803

IUPAC1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCC(C(=O)NCC/C=C/Sc2ccccc2)C1
InChIInChI=1S/C24H27ClN2O3S/c1-30-22-12-11-19(25)16-21(22)24(29)27-14-7-8-18(17-27)23(28)26-13-5-6-15-31-20-9-3-2-4-10-20/h2-4,6,9-12,15-16,18H,5,7-8,13-14,17H2,1H3,(H,26,28)/b15-6+
InChIKeyHPBUMPIIODBHDR-GIDUJCDVSA-N
MW459.01 g/mol
LogP5.01
Rot. Bonds8

About 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide

1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide (PubChem CID 153353803) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide
PubChem CID153353803
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Name1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCC(C(=O)NCC/C=C/Sc2ccccc2)C1
InChIInChI=1S/C24H27ClN2O3S/c1-30-22-12-11-19(25)16-21(22)24(29)27-14-7-8-18(17-27)23(28)26-13-5-6-15-31-20-9-3-2-4-10-20/h2-4,6,9-12,15-16,18H,5,7-8,13-14,17H2,1H3,(H,26,28)/b15-6+
InChIKeyHPBUMPIIODBHDR-GIDUJCDVSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(5-chloro-2-methoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 156560476
1-(5-chloro-2-methoxybenzoyl)-N-(4,4-dimethyl-2-oxopentyl)piperidine-3-carboxamide
CID 155371251
(3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide
CID 145184497
(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94082313
N-(3-anilinopropyl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 56586390
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-(5-chloro-2-propoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 71977674
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
(3R)-1-(2-chlorobenzoyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082337
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
CID 120684515
(4-chlorophenyl)-[1-(2-methoxybenzoyl)piperidin-3-yl]methanone
CID 110289388

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide (CID 153353803) is 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCCC(C(=O)NCC/C=C/Sc2ccccc2)C1.
What is the InChIKey of 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide?
The InChIKey is HPBUMPIIODBHDR-GIDUJCDVSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-30-22-12-11-19(25)16-21(22)24(29)27-14-7-8-18(17-27)23(28)26-13-5-6-15-31-20-9-3-2-4-10-20/h2-4,6,9-12,15-16,18H,5,7-8,13-14,17H2,1H3,(H,26,28)/b15-6+.
What are the key properties of 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide?
1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide has a molecular weight of 459.01 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide is sourced from PubChem (CID 153353803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).