1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide

C15H19N3O2S — CID 62877915

IUPAC1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C15H19N3O2S/c16-13(19)11-8-4-5-9-18(11)15(20)12(14(17)21)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H2,16,19)(H2,17,21)
InChIKeyVAAHMMHIRJCMJQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.92
Rot. Bonds4

About 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide

1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide (PubChem CID 62877915) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide
PubChem CID62877915
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C15H19N3O2S/c16-13(19)11-8-4-5-9-18(11)15(20)12(14(17)21)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H2,16,19)(H2,17,21)
InChIKeyVAAHMMHIRJCMJQ-UHFFFAOYSA-N
XLogP0.92
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-methyl-3-phenylpropanoyl)piperidine-2-carboxamide;hydrochloride
CID 119685223
3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 106669510
1-(3-ethyl-3-hydroxy-2-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 174658326
3-(2-carbamoylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897445
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755
2-(2-carbamoylpyrrolidine-1-carbonyl)benzoic acid
CID 43396532
1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 60717227
(2S)-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide
CID 173098418
(2R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 9199923
3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 63619451
(2S)-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-2-carboxamide
CID 95905191

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide?
The IUPAC name of 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide (CID 62877915) is 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide?
The canonical SMILES for 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide is NC(=O)C1CCCCN1C(=O)C(C(N)=S)c1ccccc1.
What is the InChIKey of 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide?
The InChIKey is VAAHMMHIRJCMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-13(19)11-8-4-5-9-18(11)15(20)12(14(17)21)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H2,16,19)(H2,17,21).
What are the key properties of 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide?
1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide is sourced from PubChem (CID 62877915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).