2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone

C12H18N4O3S — CID 61018940

IUPAC2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3S/c1-14(7-10-6-12(16(18)19)20-9-10)8-11(17)15-4-2-13-3-5-15/h6,9,13H,2-5,7-8H2,1H3
InChIKeyLIWVPZARKPAKCN-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.52
Rot. Bonds5

About 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone

2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone (PubChem CID 61018940) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone
PubChem CID61018940
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3S/c1-14(7-10-6-12(16(18)19)20-9-10)8-11(17)15-4-2-13-3-5-15/h6,9,13H,2-5,7-8H2,1H3
InChIKeyLIWVPZARKPAKCN-UHFFFAOYSA-N
XLogP0.52
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.52
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

2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62470919
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 102841504
2-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]-1-piperazin-1-ylethanone
CID 104869182

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone (CID 61018940) is 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone is CN(CC(=O)N1CCNCC1)Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone?
The InChIKey is LIWVPZARKPAKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-14(7-10-6-12(16(18)19)20-9-10)8-11(17)15-4-2-13-3-5-15/h6,9,13H,2-5,7-8H2,1H3.
What are the key properties of 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone?
2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone has a molecular weight of 298.37 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 61018940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).