N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C19H20N4O4S — CID 2191385

IUPACN-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCN1CCN(C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)CC1
InChIInChI=1S/C19H20N4O4S/c1-21-7-9-22(10-8-21)19(25)16(20-18(24)17-6-3-11-28-17)13-14-4-2-5-15(12-14)23(26)27/h2-6,11-13H,7-10H2,1H3,(H,20,24)/b16-13+
InChIKeyDRTOPHXEQDSUSO-DTQAZKPQSA-N
MW400.46 g/mol
LogP2.20
Rot. Bonds5

About N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 2191385) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID2191385
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCN1CCN(C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)CC1
InChIInChI=1S/C19H20N4O4S/c1-21-7-9-22(10-8-21)19(25)16(20-18(24)17-6-3-11-28-17)13-14-4-2-5-15(12-14)23(26)27/h2-6,11-13H,7-10H2,1H3,(H,20,24)/b16-13+
InChIKeyDRTOPHXEQDSUSO-DTQAZKPQSA-N
XLogP2.20
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
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CID 2921601
2-chloro-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337304
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2245671
3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875707
N-(3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl)thiophene-2-carboxamide
CID 2909276
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262557
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 17271674
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1022912
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402036
N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 48733274

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 2191385) is N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is CN1CCN(C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)CC1.
What is the InChIKey of N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is DRTOPHXEQDSUSO-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-21-7-9-22(10-8-21)19(25)16(20-18(24)17-6-3-11-28-17)13-14-4-2-5-15(12-14)23(26)27/h2-6,11-13H,7-10H2,1H3,(H,20,24)/b16-13+.
What are the key properties of N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2191385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).