N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide

C19H19N3O4S — CID 1115889

IUPACN-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccs1
InChIInChI=1S/C19H19N3O4S/c23-18(17-8-5-11-27-17)20-16(19(24)21-9-2-1-3-10-21)13-14-6-4-7-15(12-14)22(25)26/h4-8,11-13H,1-3,9-10H2,(H,20,23)/b16-13+
InChIKeyXGFUAHZSESDYKW-DTQAZKPQSA-N
MW385.45 g/mol
LogP3.44
Rot. Bonds5

About N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 1115889) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID1115889
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccs1
InChIInChI=1S/C19H19N3O4S/c23-18(17-8-5-11-27-17)20-16(19(24)21-9-2-1-3-10-21)13-14-6-4-7-15(12-14)22(25)26/h4-8,11-13H,1-3,9-10H2,(H,20,23)/b16-13+
InChIKeyXGFUAHZSESDYKW-DTQAZKPQSA-N
XLogP3.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 9266297
N-(3,5-dimethylphenyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 9266840
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 17413594
[4-(4-Nitro-benzoyl)-piperazin-1-yl]-thiophen-2-yl-methanone
CID 787265
Thiophene-2-carboxylic acid [2-(3-nitro-phenyl)-1-p-tolylcarbamoyl-vinyl]-amide
CID 5442636
4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 844960
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide
CID 4158180
[4-(2-Fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 610572
4-methyl-N-[1-(1-piperidinylcarbonyl)-2-(2-thienyl)vinyl]benzamide
CID 1100448
N-(3-{[3-(3-nitrophenyl)acryloyl]amino}phenyl)-2-thiophenecarboxamide
CID 1334675
5-Methyl-thiophene-2-carboxylic acid cyclohexylcarbamoylmethyl-m-tolyl-amide
CID 1442219
N-[1-{[(3-methylphenyl)amino]carbonyl}-2-(3-nitrophenyl)vinyl]-2-thiophenecarboxamide
CID 1893706

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide (CID 1115889) is N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide is O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccs1.
What is the InChIKey of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is XGFUAHZSESDYKW-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-18(17-8-5-11-27-17)20-16(19(24)21-9-2-1-3-10-21)13-14-6-4-7-15(12-14)22(25)26/h4-8,11-13H,1-3,9-10H2,(H,20,23)/b16-13+.
What are the key properties of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 1115889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).