N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide

C17H26N2OS — CID 119333778

IUPACN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)C1CCNCC1
InChIInChI=1S/C17H26N2OS/c1-12(2)21-11-15-5-4-6-16(13(15)3)19-17(20)14-7-9-18-10-8-14/h4-6,12,14,18H,7-11H2,1-3H3,(H,19,20)
InChIKeyXWHNSXAGYGDTKV-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.57
Rot. Bonds5

About N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide

N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide (PubChem CID 119333778) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
PubChem CID119333778
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)C1CCNCC1
InChIInChI=1S/C17H26N2OS/c1-12(2)21-11-15-5-4-6-16(13(15)3)19-17(20)14-7-9-18-10-8-14/h4-6,12,14,18H,7-11H2,1-3H3,(H,19,20)
InChIKeyXWHNSXAGYGDTKV-UHFFFAOYSA-N
XLogP3.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119333784
N-(2,3-dimethylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119261898
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119801422
N-(3-fluoro-2-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119281807
N-[2-(aminomethyl)phenyl]piperidine-4-carboxamide
CID 110482330
N-(2-methylsulfanylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119263530
3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
CID 119801447
1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone
CID 75515157
N-[2-methyl-3-(propylsulfonylamino)phenyl]piperidine-4-carboxamide
CID 119301618
N-naphthalen-1-ylpiperidine-4-carboxamide
CID 18073022
1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111475333
1-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119333795

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide (CID 119333778) is N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide is Cc1c(CSC(C)C)cccc1NC(=O)C1CCNCC1.
What is the InChIKey of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is XWHNSXAGYGDTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12(2)21-11-15-5-4-6-16(13(15)3)19-17(20)14-7-9-18-10-8-14/h4-6,12,14,18H,7-11H2,1-3H3,(H,19,20).
What are the key properties of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 306.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 119333778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).