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

C22H27N3O2S — CID 92872985

IUPAC(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCNC(=O)N1CCC[C@@H](c2cccc(C(=O)NCc3ccc(SC)cc3)c2)C1
InChIInChI=1S/C22H27N3O2S/c1-23-22(27)25-12-4-7-19(15-25)17-5-3-6-18(13-17)21(26)24-14-16-8-10-20(28-2)11-9-16/h3,5-6,8-11,13,19H,4,7,12,14-15H2,1-2H3,(H,23,27)(H,24,26)/t19-/m1/s1
InChIKeyCFFPWYCHCBGADM-LJQANCHMSA-N
MW397.54 g/mol
LogP3.86
Rot. Bonds5

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

(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide (PubChem CID 92872985) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
PubChem CID92872985
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCNC(=O)N1CCC[C@@H](c2cccc(C(=O)NCc3ccc(SC)cc3)c2)C1
InChIInChI=1S/C22H27N3O2S/c1-23-22(27)25-12-4-7-19(15-25)17-5-3-6-18(13-17)21(26)24-14-16-8-10-20(28-2)11-9-16/h3,5-6,8-11,13,19H,4,7,12,14-15H2,1-2H3,(H,23,27)(H,24,26)/t19-/m1/s1
InChIKeyCFFPWYCHCBGADM-LJQANCHMSA-N
XLogP3.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92872954
3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 46334219
N-(4-chlorophenyl)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334138
(3S)-3-[3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92890941
(3R)-N-methyl-3-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92891498
3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 50789043
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050
(3R)-3-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891212
(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92891338
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
N-(4-ethylphenyl)-3-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334023
(3R)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891138

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide (CID 92872985) is (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide is CNC(=O)N1CCC[C@@H](c2cccc(C(=O)NCc3ccc(SC)cc3)c2)C1.
What is the InChIKey of (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The InChIKey is CFFPWYCHCBGADM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-23-22(27)25-12-4-7-19(15-25)17-5-3-6-18(13-17)21(26)24-14-16-8-10-20(28-2)11-9-16/h3,5-6,8-11,13,19H,4,7,12,14-15H2,1-2H3,(H,23,27)(H,24,26)/t19-/m1/s1.
What are the key properties of (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 92872985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).