1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide

C23H29ClN2OS — CID 43922965

IUPAC1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1ccccc1CSCCNC(=O)C1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H29ClN2OS/c1-18-5-2-3-6-21(18)17-28-14-12-25-23(27)20-7-4-13-26(16-20)15-19-8-10-22(24)11-9-19/h2-3,5-6,8-11,20H,4,7,12-17H2,1H3,(H,25,27)
InChIKeyREFYFYFPTQLARA-UHFFFAOYSA-N
MW417.02 g/mol
LogP4.91
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 43922965) has the molecular formula C23H29ClN2OS and a molecular weight of 417.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID43922965
Molecular FormulaC23H29ClN2OS
Molecular Weight417.02 g/mol
Exact Mass416.17
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1ccccc1CSCCNC(=O)C1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H29ClN2OS/c1-18-5-2-3-6-21(18)17-28-14-12-25-23(27)20-7-4-13-26(16-20)15-19-8-10-22(24)11-9-19/h2-3,5-6,8-11,20H,4,7,12-17H2,1H3,(H,25,27)
InChIKeyREFYFYFPTQLARA-UHFFFAOYSA-N
XLogP4.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.02
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132
1-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 132650320
(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 97195010
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
1-[(4-bromophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922978
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676
1-[(4-chlorophenyl)methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-3-carboxamide
CID 43922924
(3R)-1-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92851220
1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43917077
N-(2-aminoethyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916653

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 43922965) is 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is Cc1ccccc1CSCCNC(=O)C1CCCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is REFYFYFPTQLARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2OS/c1-18-5-2-3-6-21(18)17-28-14-12-25-23(27)20-7-4-13-26(16-20)15-19-8-10-22(24)11-9-19/h2-3,5-6,8-11,20H,4,7,12-17H2,1H3,(H,25,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 417.02 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 43922965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).