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

C26H27ClN2OS — CID 43922462

IUPAC1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)C1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H27ClN2OS/c27-23-12-8-20(9-13-23)17-29-16-4-5-22(18-29)26(30)28-24-14-10-21(11-15-24)19-31-25-6-2-1-3-7-25/h1-3,6-15,22H,4-5,16-19H2,(H,28,30)
InChIKeyHQYOAGLEUUQLIS-UHFFFAOYSA-N
MW451.04 g/mol
LogP6.48
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 43922462) has the molecular formula C26H27ClN2OS and a molecular weight of 451.04 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
PubChem CID43922462
Molecular FormulaC26H27ClN2OS
Molecular Weight451.04 g/mol
Exact Mass450.15
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)C1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H27ClN2OS/c27-23-12-8-20(9-13-23)17-29-16-4-5-22(18-29)26(30)28-24-14-10-21(11-15-24)19-31-25-6-2-1-3-7-25/h1-3,6-15,22H,4-5,16-19H2,(H,28,30)
InChIKeyHQYOAGLEUUQLIS-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-[(2-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
CID 43922460
(3R)-N-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93490550
1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
1-[(4-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43922850
1-[(4-chlorophenyl)methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 43921795
(3R)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851283
(3S)-N-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 93490504
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085
(3S)-N-benzhydryl-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851206
(3S)-1-benzyl-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 93490524
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714
(3R)-1-benzyl-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 93490525

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide (CID 43922462) is 1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is HQYOAGLEUUQLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2OS/c27-23-12-8-20(9-13-23)17-29-16-4-5-22(18-29)26(30)28-24-14-10-21(11-15-24)19-31-25-6-2-1-3-7-25/h1-3,6-15,22H,4-5,16-19H2,(H,28,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
1-[(4-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-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43922462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).