1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide

C21H24Cl2N2OS — CID 43920631

IUPAC1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
SMILESO=C(NCCSc1ccccc1)C1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C21H24Cl2N2OS/c22-19-9-4-10-20(23)18(19)15-25-12-5-6-16(14-25)21(26)24-11-13-27-17-7-2-1-3-8-17/h1-4,7-10,16H,5-6,11-15H2,(H,24,26)
InChIKeyXAMUZROLZXXIIC-UHFFFAOYSA-N
MW423.41 g/mol
LogP5.11
Rot. Bonds7

About 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide

1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide (PubChem CID 43920631) has the molecular formula C21H24Cl2N2OS and a molecular weight of 423.41 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
PubChem CID43920631
Molecular FormulaC21H24Cl2N2OS
Molecular Weight423.41 g/mol
Exact Mass422.10
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
SMILESO=C(NCCSc1ccccc1)C1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C21H24Cl2N2OS/c22-19-9-4-10-20(23)18(19)15-25-12-5-6-16(14-25)21(26)24-11-13-27-17-7-2-1-3-8-17/h1-4,7-10,16H,5-6,11-15H2,(H,24,26)
InChIKeyXAMUZROLZXXIIC-UHFFFAOYSA-N
XLogP5.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.11
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-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
N-(2-aminoethyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916674
1-[(2,6-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 43918890
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 43922708
1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 43920667
(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93491105
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 93492205
1-[(2,6-dichlorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918333
(3R)-N-(2-chlorophenyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490507
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491780

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide (CID 43920631) is 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide is O=C(NCCSc1ccccc1)C1CCCN(Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide?
The InChIKey is XAMUZROLZXXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2OS/c22-19-9-4-10-20(23)18(19)15-25-12-5-6-16(14-25)21(26)24-11-13-27-17-7-2-1-3-8-17/h1-4,7-10,16H,5-6,11-15H2,(H,24,26).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide?
1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide has a molecular weight of 423.41 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 43920631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).