N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide

C20H29ClN2O2S — CID 55949392

IUPACN-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)C(C)Sc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O2S/c1-4-5-12-22(3)20(25)16-10-13-23(14-11-16)19(24)15(2)26-18-9-7-6-8-17(18)21/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKeyXRFFZLFLUJJYSM-UHFFFAOYSA-N
MW396.98 g/mol
LogP4.32
Rot. Bonds7

About N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide

N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide (PubChem CID 55949392) has the molecular formula C20H29ClN2O2S and a molecular weight of 396.98 g/mol. Its IUPAC name is N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide
PubChem CID55949392
Molecular FormulaC20H29ClN2O2S
Molecular Weight396.98 g/mol
Exact Mass396.16
IUPAC NameN-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)C(C)Sc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O2S/c1-4-5-12-22(3)20(25)16-10-13-23(14-11-16)19(24)15(2)26-18-9-7-6-8-17(18)21/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKeyXRFFZLFLUJJYSM-UHFFFAOYSA-N
XLogP4.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.98
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
CID 119376277
N-butyl-1-[2-[(2-chlorobenzoyl)amino]acetyl]-N-methylpiperidine-4-carboxamide
CID 55860372
1-(2-amino-3-phenylpropanoyl)-N-butyl-N-methylpiperidine-4-carboxamide
CID 119297550
2-(2-chlorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 55832752
N-butyl-1-[2-(3-tert-butylphenoxy)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55862941
N-butyl-1-[2-(2-fluorophenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 113005684
N-butyl-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 78798151
2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
CID 119417993
6-[4-[butyl(methyl)carbamoyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181833
N-butyl-1-(cyclopentanecarbonyl)-N-methylpiperidine-4-carboxamide
CID 87022999
N-butyl-1-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 78900799
N-butyl-N-methyl-1-[2-(methylamino)acetyl]piperidine-4-carboxamide;hydrochloride
CID 119738389

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide (CID 55949392) is N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(C(=O)C(C)Sc2ccccc2Cl)CC1.
What is the InChIKey of N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is XRFFZLFLUJJYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O2S/c1-4-5-12-22(3)20(25)16-10-13-23(14-11-16)19(24)15(2)26-18-9-7-6-8-17(18)21/h6-9,15-16H,4-5,10-14H2,1-3H3.
What are the key properties of N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide?
N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 396.98 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(2-chlorophenyl)sulfanylpropanoyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 55949392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).