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

C22H27ClN2OS — CID 43920667

IUPAC1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCCN(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H27ClN2OS/c1-17-7-9-21(10-8-17)27-13-11-24-22(26)19-5-3-12-25(16-19)15-18-4-2-6-20(23)14-18/h2,4,6-10,14,19H,3,5,11-13,15-16H2,1H3,(H,24,26)
InChIKeyABNVZQWWYIJIIT-UHFFFAOYSA-N
MW402.99 g/mol
LogP4.77
Rot. Bonds7

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

1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide (PubChem CID 43920667) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
PubChem CID43920667
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC Name1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCCN(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H27ClN2OS/c1-17-7-9-21(10-8-17)27-13-11-24-22(26)19-5-3-12-25(16-19)15-18-4-2-6-20(23)14-18/h2,4,6-10,14,19H,3,5,11-13,15-16H2,1H3,(H,24,26)
InChIKeyABNVZQWWYIJIIT-UHFFFAOYSA-N
XLogP4.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 54.77
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

N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43922745
1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93491105
1-[(3-methylphenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 45010994
1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920631
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 43932422
N-[2-(4-methylphenyl)sulfanylethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929086
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 43929509
(3R)-1-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 95119092
1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 43920681

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide (CID 43920667) is 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide is Cc1ccc(SCCNC(=O)C2CCCN(Cc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide?
The InChIKey is ABNVZQWWYIJIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OS/c1-17-7-9-21(10-8-17)27-13-11-24-22(26)19-5-3-12-25(16-19)15-18-4-2-6-20(23)14-18/h2,4,6-10,14,19H,3,5,11-13,15-16H2,1H3,(H,24,26).
What are the key properties of 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide?
1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide has a molecular weight of 402.99 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 43920667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).