(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide

C24H31N3O2S — CID 92872954

IUPAC(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)c2cccc([C@H]3CCCN(C(=O)NC(C)C)C3)c2)cc1
InChIInChI=1S/C24H31N3O2S/c1-17(2)26-24(29)27-13-5-8-21(16-27)19-6-4-7-20(14-19)23(28)25-15-18-9-11-22(30-3)12-10-18/h4,6-7,9-12,14,17,21H,5,8,13,15-16H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyNALYQHYZUXXQLM-NRFANRHFSA-N
MW425.60 g/mol
LogP4.64
Rot. Bonds6

About (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide

(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 92872954) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID92872954
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)c2cccc([C@H]3CCCN(C(=O)NC(C)C)C3)c2)cc1
InChIInChI=1S/C24H31N3O2S/c1-17(2)26-24(29)27-13-5-8-21(16-27)19-6-4-7-20(14-19)23(28)25-15-18-9-11-22(30-3)12-10-18/h4,6-7,9-12,14,17,21H,5,8,13,15-16H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyNALYQHYZUXXQLM-NRFANRHFSA-N
XLogP4.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872985
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050
3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 46334219
(3R)-3-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891212
(3R)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891138
N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334138
3-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46334247
(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891172
3-[3-(cyclopropylcarbamoyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789048
(3R)-N-methyl-3-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92891498
(3S)-3-[3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92890941
(3S)-3-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891197

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide (CID 92872954) is (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide is CSc1ccc(CNC(=O)c2cccc([C@H]3CCCN(C(=O)NC(C)C)C3)c2)cc1.
What is the InChIKey of (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is NALYQHYZUXXQLM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-17(2)26-24(29)27-13-5-8-21(16-27)19-6-4-7-20(14-19)23(28)25-15-18-9-11-22(30-3)12-10-18/h4,6-7,9-12,14,17,21H,5,8,13,15-16H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1.
What are the key properties of (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 92872954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).