N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide

C21H22N4O3S — CID 46613852

IUPACN-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)17(24-20(27)16-5-4-12-29-16)21(28)23-15-8-6-14(7-9-15)18(26)19-22-10-11-25(19)3/h4-13,17H,1-3H3,(H,23,28)(H,24,27)
InChIKeyRDEIGCGZBONXIB-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.11
Rot. Bonds7

About N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 46613852) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID46613852
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)17(24-20(27)16-5-4-12-29-16)21(28)23-15-8-6-14(7-9-15)18(26)19-22-10-11-25(19)3/h4-13,17H,1-3H3,(H,23,28)(H,24,27)
InChIKeyRDEIGCGZBONXIB-UHFFFAOYSA-N
XLogP3.11
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 2934696
N-[3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 45351737
N-[1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652106
N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-4-carboxamide
CID 17414915
N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 55555316
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
N-[(2S)-3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]thiophene-2-carboxamide
CID 8748790
N-[1-[[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 49055305
N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51194882
N-[3-methyl-1-[(2-methylpyrazol-3-yl)methylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 42958272
2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696404

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 46613852) is N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cccs1)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1.
What is the InChIKey of N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is RDEIGCGZBONXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(2)17(24-20(27)16-5-4-12-29-16)21(28)23-15-8-6-14(7-9-15)18(26)19-22-10-11-25(19)3/h4-13,17H,1-3H3,(H,23,28)(H,24,27).
What are the key properties of N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46613852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).