N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide

C22H27ClN2OS — CID 43920746

IUPACN-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C22H27ClN2OS/c23-21-11-5-4-9-19(21)15-25-13-6-10-20(16-25)22(26)24-12-14-27-17-18-7-2-1-3-8-18/h1-5,7-9,11,20H,6,10,12-17H2,(H,24,26)
InChIKeyIXNHLSUTNVCVPI-UHFFFAOYSA-N
MW402.99 g/mol
LogP4.60
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide

N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 43920746) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID43920746
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC NameN-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C22H27ClN2OS/c23-21-11-5-4-9-19(21)15-25-13-6-10-20(16-25)22(26)24-12-14-27-17-18-7-2-1-3-8-18/h1-5,7-9,11,20H,6,10,12-17H2,(H,24,26)
InChIKeyIXNHLSUTNVCVPI-UHFFFAOYSA-N
XLogP4.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 54.60
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

(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132
1-[(2,4-dichlorophenyl)methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922665
1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922965
1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45012752
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 93490238
(3R)-1-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 93491776
(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(4-fluorophenyl)propyl]piperidine-3-carboxamide
CID 94020473
N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930359
(3R)-1-[(2-chlorophenyl)methyl]-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 94021178
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43918490
1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
CID 43922460

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide (CID 43920746) is N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide is O=C(NCCSCc1ccccc1)C1CCCN(Cc2ccccc2Cl)C1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is IXNHLSUTNVCVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OS/c23-21-11-5-4-9-19(21)15-25-13-6-10-20(16-25)22(26)24-12-14-27-17-18-7-2-1-3-8-18/h1-5,7-9,11,20H,6,10,12-17H2,(H,24,26).
What are the key properties of N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 402.99 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43920746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).