N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide

C23H22N4O3S — CID 41349014

IUPACN-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1
InChIInChI=1S/C23H22N4O3S/c1-3-4-6-16-9-11-18(12-10-16)24-22(28)21-15(2)26-14-20(25-23(26)31-21)17-7-5-8-19(13-17)27(29)30/h5,7-14H,3-4,6H2,1-2H3,(H,24,28)
InChIKeyINABQGANSXBHTD-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.87
Rot. Bonds7

About N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide

N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 41349014) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID41349014
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1
InChIInChI=1S/C23H22N4O3S/c1-3-4-6-16-9-11-18(12-10-16)24-22(28)21-15(2)26-14-20(25-23(26)31-21)17-7-5-8-19(13-17)27(29)30/h5,7-14H,3-4,6H2,1-2H3,(H,24,28)
InChIKeyINABQGANSXBHTD-UHFFFAOYSA-N
XLogP5.87
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.87
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

N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348992
N-[4-(dimethylamino)phenyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 43953558
N-(3-acetamidophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 27461405
N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565291
N-(3-chloro-4-fluorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565292
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 7080141
3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 43953564
N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348991
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41349039
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 122262586
3-methyl-N-[4-(2-methylpropylsulfamoyl)phenyl]-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 19164193
N-(4-cyanophenyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 19164164

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 41349014) is N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is CCCCc1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is INABQGANSXBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-3-4-6-16-9-11-18(12-10-16)24-22(28)21-15(2)26-14-20(25-23(26)31-21)17-7-5-8-19(13-17)27(29)30/h5,7-14H,3-4,6H2,1-2H3,(H,24,28).
What are the key properties of N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?
N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 41349014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).