1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide

C26H27ClN2OS — CID 43922460

IUPAC1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)C1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C26H27ClN2OS/c27-25-11-5-4-7-21(25)17-29-16-6-8-22(18-29)26(30)28-23-14-12-20(13-15-23)19-31-24-9-2-1-3-10-24/h1-5,7,9-15,22H,6,8,16-19H2,(H,28,30)
InChIKeyACHIEGATEHKDAX-UHFFFAOYSA-N
MW451.04 g/mol
LogP6.48
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide

1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 43922460) has the molecular formula C26H27ClN2OS and a molecular weight of 451.04 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
PubChem CID43922460
Molecular FormulaC26H27ClN2OS
Molecular Weight451.04 g/mol
Exact Mass450.15
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)C1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C26H27ClN2OS/c27-25-11-5-4-7-21(25)17-29-16-6-8-22(18-29)26(30)28-23-14-12-20(13-15-23)19-31-24-9-2-1-3-10-24/h1-5,7,9-15,22H,6,8,16-19H2,(H,28,30)
InChIKeyACHIEGATEHKDAX-UHFFFAOYSA-N
XLogP6.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
CID 43922462
N-(4-butylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924997
(3S)-1-[(2-chlorophenyl)methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 93491646
1-[(2-chlorophenyl)methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925064
1-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 43919687
1-[(2-chlorophenyl)methyl]-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43919760
(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 93491855
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 43923163
(3R)-N-benzhydryl-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 38102879
1-[(2,4-dichlorophenyl)methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 43920361
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 93490972

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide (CID 43922460) is 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCCN(Cc2ccccc2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is ACHIEGATEHKDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2OS/c27-25-11-5-4-7-21(25)17-29-16-6-8-22(18-29)26(30)28-23-14-12-20(13-15-23)19-31-24-9-2-1-3-10-24/h1-5,7,9-15,22H,6,8,16-19H2,(H,28,30).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 451.04 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43922460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).