2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide

C14H18N4O3S — CID 94777260

IUPAC2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N[C@H](c1cccs1)C(C)C
InChIInChI=1S/C14H18N4O3S/c1-9(2)14(11-5-4-6-22-11)16-13(19)8-17-7-12(18(20)21)15-10(17)3/h4-7,9,14H,8H2,1-3H3,(H,16,19)/t14-/m0/s1
InChIKeyIAIWUAQKQGWGFC-AWEZNQCLSA-N
MW322.39 g/mol
LogP2.67
Rot. Bonds6

About 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide

2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide (PubChem CID 94777260) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
PubChem CID94777260
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N[C@H](c1cccs1)C(C)C
InChIInChI=1S/C14H18N4O3S/c1-9(2)14(11-5-4-6-22-11)16-13(19)8-17-7-12(18(20)21)15-10(17)3/h4-7,9,14H,8H2,1-3H3,(H,16,19)/t14-/m0/s1
InChIKeyIAIWUAQKQGWGFC-AWEZNQCLSA-N
XLogP2.67
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.67
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-(3,5-dimethylpyrazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 7447508
N-(1-amino-2-methylpropan-2-yl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119522602
N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 119641118
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111441956
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 106672150
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946
(2R)-3-methyl-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 119369008
N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 111115855
2-bromo-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 63681207
N-(2-amino-1-cyclohexylethyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119590097
2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 9051678

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide (CID 94777260) is 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide is Cc1nc([N+](=O)[O-])cn1CC(=O)N[C@H](c1cccs1)C(C)C.
What is the InChIKey of 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is IAIWUAQKQGWGFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-9(2)14(11-5-4-6-22-11)16-13(19)8-17-7-12(18(20)21)15-10(17)3/h4-7,9,14H,8H2,1-3H3,(H,16,19)/t14-/m0/s1.
What are the key properties of 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?
2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 322.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 94777260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).