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

C27H28ClN3O2S — CID 46334138

IUPACN-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)cc1
InChIInChI=1S/C27H28ClN3O2S/c1-34-25-13-7-19(8-14-25)17-29-26(32)21-5-2-4-20(16-21)22-6-3-15-31(18-22)27(33)30-24-11-9-23(28)10-12-24/h2,4-5,7-14,16,22H,3,6,15,17-18H2,1H3,(H,29,32)(H,30,33)
InChIKeyRHCBUFHGXGVOII-UHFFFAOYSA-N
MW494.06 g/mol
LogP6.40
Rot. Bonds6

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

N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide (PubChem CID 46334138) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
PubChem CID46334138
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC NameN-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)cc1
InChIInChI=1S/C27H28ClN3O2S/c1-34-25-13-7-19(8-14-25)17-29-26(32)21-5-2-4-20(16-21)22-6-3-15-31(18-22)27(33)30-24-11-9-23(28)10-12-24/h2,4-5,7-14,16,22H,3,6,15,17-18H2,1H3,(H,29,32)(H,30,33)
InChIKeyRHCBUFHGXGVOII-UHFFFAOYSA-N
XLogP6.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 46334219
(3R)-3-[3-(benzylcarbamoyl)phenyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 92872490
(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)-N-(4-chlorophenyl)-3-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872664
3-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334145
N-(4-ethylphenyl)-3-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334023
(3R)-N-(4-chlorophenyl)-3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872616
(3S)-N-(4-chlorophenyl)-3-[3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872691
(3R)-N-(4-chlorophenyl)-3-[3-[3-(diethylamino)propylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872610
(3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872675
(3R)-3-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872816

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide (CID 46334138) is N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide is CSc1ccc(CNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The InChIKey is RHCBUFHGXGVOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-34-25-13-7-19(8-14-25)17-29-26(32)21-5-2-4-20(16-21)22-6-3-15-31(18-22)27(33)30-24-11-9-23(28)10-12-24/h2,4-5,7-14,16,22H,3,6,15,17-18H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 494.06 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 46334138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).