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

C22H26Cl2N2OS — CID 93491132

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1Cl)[C@H]1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C22H26Cl2N2OS/c23-20-9-3-1-6-17(20)14-26-12-5-8-18(15-26)22(27)25-11-13-28-16-19-7-2-4-10-21(19)24/h1-4,6-7,9-10,18H,5,8,11-16H2,(H,25,27)/t18-/m0/s1
InChIKeyOTZMVAIKGMZTRE-SFHVURJKSA-N
MW437.44 g/mol
LogP5.26
Rot. Bonds8

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

(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 93491132) has the molecular formula C22H26Cl2N2OS and a molecular weight of 437.44 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID93491132
Molecular FormulaC22H26Cl2N2OS
Molecular Weight437.44 g/mol
Exact Mass436.11
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1Cl)[C@H]1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C22H26Cl2N2OS/c23-20-9-3-1-6-17(20)14-26-12-5-8-18(15-26)22(27)25-11-13-28-16-19-7-2-4-10-21(19)24/h1-4,6-7,9-10,18H,5,8,11-16H2,(H,25,27)/t18-/m0/s1
InChIKeyOTZMVAIKGMZTRE-SFHVURJKSA-N
XLogP5.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.26
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-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922965
3-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 70769016
1-[(2,4-dichlorophenyl)methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922665
(3R)-1-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 93491776
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43918490
N-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43924153
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935240
(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(4-fluorophenyl)propyl]piperidine-3-carboxamide
CID 94020473
1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 43922708
1-[(2-chlorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 43921898
(3R)-N-benzhydryl-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 38102879

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 93491132) is (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is O=C(NCCSCc1ccccc1Cl)[C@H]1CCCN(Cc2ccccc2Cl)C1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is OTZMVAIKGMZTRE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26Cl2N2OS/c23-20-9-3-1-6-17(20)14-26-12-5-8-18(15-26)22(27)25-11-13-28-16-19-7-2-4-10-21(19)24/h1-4,6-7,9-10,18H,5,8,11-16H2,(H,25,27)/t18-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 93491132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).