N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide

C19H19N3O4S — CID 76869721

IUPACN-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide
SMILESO=C(NC1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1)c1ccsc1
InChIInChI=1S/C19H19N3O4S/c23-18(5-4-14-2-1-3-17(12-14)22(25)26)21-9-6-16(7-10-21)20-19(24)15-8-11-27-13-15/h1-5,8,11-13,16H,6-7,9-10H2,(H,20,24)
InChIKeySDJSKAQMLUEHJS-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.09
Rot. Bonds5

About N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide

N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide (PubChem CID 76869721) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide
PubChem CID76869721
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide
SMILESO=C(NC1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1)c1ccsc1
InChIInChI=1S/C19H19N3O4S/c23-18(5-4-14-2-1-3-17(12-14)22(25)26)21-9-6-16(7-10-21)20-19(24)15-8-11-27-13-15/h1-5,8,11-13,16H,6-7,9-10H2,(H,20,24)
InChIKeySDJSKAQMLUEHJS-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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

1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
CID 71848093
3-chloro-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]benzamide
CID 108559869
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide (CID 76869721) is N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide is O=C(NC1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1)c1ccsc1.
What is the InChIKey of N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide?
The InChIKey is SDJSKAQMLUEHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-18(5-4-14-2-1-3-17(12-14)22(25)26)21-9-6-16(7-10-21)20-19(24)15-8-11-27-13-15/h1-5,8,11-13,16H,6-7,9-10H2,(H,20,24).
What are the key properties of N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide?
N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 76869721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).