N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide

C21H32N2O2S — CID 86935196

IUPACN-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(C(=O)C(C)CSc2ccccc2)C1
InChIInChI=1S/C21H32N2O2S/c1-4-5-13-22-20(24)18-12-11-17(3)23(14-18)21(25)16(2)15-26-19-9-7-6-8-10-19/h6-10,16-18H,4-5,11-15H2,1-3H3,(H,22,24)
InChIKeyKUVWPTMSRYTNAY-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.96
Rot. Bonds8

About N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide

N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide (PubChem CID 86935196) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide
PubChem CID86935196
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC NameN-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(C(=O)C(C)CSc2ccccc2)C1
InChIInChI=1S/C21H32N2O2S/c1-4-5-13-22-20(24)18-12-11-17(3)23(14-18)21(25)16(2)15-26-19-9-7-6-8-10-19/h6-10,16-18H,4-5,11-15H2,1-3H3,(H,22,24)
InChIKeyKUVWPTMSRYTNAY-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-(2-hydroxy-2-phenylacetyl)-6-methylpiperidine-3-carboxamide
CID 111464473
1-(3-amino-3-phenylpropanoyl)-N-butyl-6-methylpiperidine-3-carboxamide
CID 119950444
(3R,6R)-1-acetyl-N-butyl-6-methylpiperidine-3-carboxamide
CID 95675542
2-[5-(butylcarbamoyl)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119182113
1-(4-aminopentanoyl)-N-butyl-6-methylpiperidine-3-carboxamide;hydrochloride
CID 120561073
N-butyl-1-[3-(methoxymethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 51093171
6-methyl-1-(2-methyl-5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122112872
N-butyl-1-[2-hydroxy-3-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)propyl]-6-methylpiperidine-3-carboxamide
CID 86903893
1-(2-methylpropanoyl)-N-(3-phenylsulfanylpropyl)piperidine-4-carboxamide
CID 38572415
1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide
CID 56567002
1-N-pentyl-4-N-(1-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148218
N-butyl-6-methyl-1-[5-(5-phenyltetrazol-2-yl)pentyl]piperidine-3-carboxamide
CID 56550729

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide?
The IUPAC name of N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide (CID 86935196) is N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide?
The canonical SMILES for N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide is CCCCNC(=O)C1CCC(C)N(C(=O)C(C)CSc2ccccc2)C1.
What is the InChIKey of N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide?
The InChIKey is KUVWPTMSRYTNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-4-5-13-22-20(24)18-12-11-17(3)23(14-18)21(25)16(2)15-26-19-9-7-6-8-10-19/h6-10,16-18H,4-5,11-15H2,1-3H3,(H,22,24).
What are the key properties of N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide?
N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide has a molecular weight of 376.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-methyl-1-(2-methyl-3-phenylsulfanylpropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 86935196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).