5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide

C17H20N4O3S — CID 31826641

IUPAC5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3S/c1-12-15(21(23)24)11-16(25-12)17(22)18-13-5-3-4-6-14(13)20-9-7-19(2)8-10-20/h3-6,11H,7-10H2,1-2H3,(H,18,22)
InChIKeyGLMUXFVLSGDBJD-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.97
Rot. Bonds4

About 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide

5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide (PubChem CID 31826641) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide
PubChem CID31826641
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3S/c1-12-15(21(23)24)11-16(25-12)17(22)18-13-5-3-4-6-14(13)20-9-7-19(2)8-10-20/h3-6,11H,7-10H2,1-2H3,(H,18,22)
InChIKeyGLMUXFVLSGDBJD-UHFFFAOYSA-N
XLogP2.97
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
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

4,5-dimethyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 37172802
[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 71942699
N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 47047327
N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 119439963
2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 69361449
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-4,5-dimethylthiophene-2-carboxamide
CID 110900176
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 7346441
N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide
CID 20855973
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46412654

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide (CID 31826641) is 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)Nc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide?
The InChIKey is GLMUXFVLSGDBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-12-15(21(23)24)11-16(25-12)17(22)18-13-5-3-4-6-14(13)20-9-7-19(2)8-10-20/h3-6,11H,7-10H2,1-2H3,(H,18,22).
What are the key properties of 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide?
5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 31826641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).