1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide

C17H22N4O5S — CID 4543790

IUPAC1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
SMILESCC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C17H22N4O5S/c1-11(22)19-15(10-27-14-6-2-5-13(8-14)21(25)26)17(24)20-7-3-4-12(9-20)16(18)23/h2,5-6,8,12,15H,3-4,7,9-10H2,1H3,(H2,18,23)(H,19,22)
InChIKeyFBFARPIUOBALJV-UHFFFAOYSA-N
MW394.45 g/mol
LogP0.92
Rot. Bonds7

About 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide

1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide (PubChem CID 4543790) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
PubChem CID4543790
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
SMILESCC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C17H22N4O5S/c1-11(22)19-15(10-27-14-6-2-5-13(8-14)21(25)26)17(24)20-7-3-4-12(9-20)16(18)23/h2,5-6,8,12,15H,3-4,7,9-10H2,1H3,(H2,18,23)(H,19,22)
InChIKeyFBFARPIUOBALJV-UHFFFAOYSA-N
XLogP0.92
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-acetamido-3-(4-methylphenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 3434871
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3343799
N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3625209
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
ethyl 1-[2-acetamido-3-(4-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 4213260
2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide
CID 3927695
2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
CID 3247872
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
N-[4-methylsulfanyl-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]-3-nitrobenzamide
CID 55340269
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 34364427
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(3S)-1-[(2R)-2-(3-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 125129797

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide (CID 4543790) is 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide is CC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide?
The InChIKey is FBFARPIUOBALJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-11(22)19-15(10-27-14-6-2-5-13(8-14)21(25)26)17(24)20-7-3-4-12(9-20)16(18)23/h2,5-6,8,12,15H,3-4,7,9-10H2,1H3,(H2,18,23)(H,19,22).
What are the key properties of 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide?
1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 4543790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).