1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide

C18H27N3O2S — CID 119273087

IUPAC1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
SMILESCSCCC(N)C(=O)N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2S/c1-24-12-9-16(19)18(23)21-10-7-15(8-11-21)17(22)20-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13,19H2,1H3,(H,20,22)
InChIKeyCNNCWZFKDSVJKG-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.62
Rot. Bonds7

About 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide

1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide (PubChem CID 119273087) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
PubChem CID119273087
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
SMILESCSCCC(N)C(=O)N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2S/c1-24-12-9-16(19)18(23)21-10-7-15(8-11-21)17(22)20-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13,19H2,1H3,(H,20,22)
InChIKeyCNNCWZFKDSVJKG-UHFFFAOYSA-N
XLogP1.62
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780
N-benzyl-1-(2-methoxypropanoyl)piperidine-4-carboxamide
CID 87024119
N-benzyl-1-(2-phenylpropanoyl)piperidine-4-carboxamide
CID 11035504
1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 4835770
1-(2-aminopentanoyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 119309434
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
N-benzyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)piperidine-4-carboxamide
CID 86888388
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759325
(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
CID 119270041
1-(3-aminopropanoyl)-N-benzylpiperidine-4-carboxamide;hydrochloride
CID 119273066

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide (CID 119273087) is 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide is CSCCC(N)C(=O)N1CCC(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide?
The InChIKey is CNNCWZFKDSVJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-24-12-9-16(19)18(23)21-10-7-15(8-11-21)17(22)20-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13,19H2,1H3,(H,20,22).
What are the key properties of 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide?
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide is sourced from PubChem (CID 119273087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).