3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide

C27H29N3O2S — CID 46334219

IUPAC3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccccc4)C3)c2)cc1
InChIInChI=1S/C27H29N3O2S/c1-33-25-14-12-20(13-15-25)18-28-26(31)22-8-5-7-21(17-22)23-9-6-16-30(19-23)27(32)29-24-10-3-2-4-11-24/h2-5,7-8,10-15,17,23H,6,9,16,18-19H2,1H3,(H,28,31)(H,29,32)
InChIKeyOOSJGNILYKWAER-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.75
Rot. Bonds6

About 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide

3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 46334219) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
PubChem CID46334219
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccccc4)C3)c2)cc1
InChIInChI=1S/C27H29N3O2S/c1-33-25-14-12-20(13-15-25)18-28-26(31)22-8-5-7-21(17-22)23-9-6-16-30(19-23)27(32)29-24-10-3-2-4-11-24/h2-5,7-8,10-15,17,23H,6,9,16,18-19H2,1H3,(H,28,31)(H,29,32)
InChIKeyOOSJGNILYKWAER-UHFFFAOYSA-N
XLogP5.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334138
(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872985
(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92872954
(3R)-3-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872816
(3R)-3-[3-(benzylcarbamoyl)phenyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 92872490
(3S)-3-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872821
(3R)-N-phenyl-3-[3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872808
N-(4-ethylphenyl)-3-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334023
3-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 46334225
(3S)-3-[3-(3-methylbutylcarbamoyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872813
3-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334145
3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 46334212

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide (CID 46334219) is 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide is CSc1ccc(CNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccccc4)C3)c2)cc1.
What is the InChIKey of 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is OOSJGNILYKWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-33-25-14-12-20(13-15-25)18-28-26(31)22-8-5-7-21(17-22)23-9-6-16-30(19-23)27(32)29-24-10-3-2-4-11-24/h2-5,7-8,10-15,17,23H,6,9,16,18-19H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide?
3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 46334219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).