1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone

C19H24N4O3S — CID 18084825

IUPAC1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCC(c2cccs2)N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O3S/c1-14(24)15-5-6-16(17(12-15)23(25)26)20-13-18(19-4-3-11-27-19)22-9-7-21(2)8-10-22/h3-6,11-12,18,20H,7-10,13H2,1-2H3
InChIKeyRXYCEFONMMQCGT-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.26
Rot. Bonds7

About 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone

1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone (PubChem CID 18084825) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
PubChem CID18084825
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCC(c2cccs2)N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O3S/c1-14(24)15-5-6-16(17(12-15)23(25)26)20-13-18(19-4-3-11-27-19)22-9-7-21(2)8-10-22/h3-6,11-12,18,20H,7-10,13H2,1-2H3
InChIKeyRXYCEFONMMQCGT-UHFFFAOYSA-N
XLogP3.26
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 18285810
1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 9184270
N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
CID 133287211
1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
CID 46797882
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
CID 55346965
2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285298
4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 8781620
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
4-(2-methoxyethylamino)-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 24515082
3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 24639919
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone (CID 18084825) is 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCC(c2cccs2)N2CCN(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is RXYCEFONMMQCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-14(24)15-5-6-16(17(12-15)23(25)26)20-13-18(19-4-3-11-27-19)22-9-7-21(2)8-10-22/h3-6,11-12,18,20H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 388.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 18084825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).