N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide

C23H27N3O2S — CID 46388426

IUPACN-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide
SMILESCCCCOc1ccc(CNC(=O)c2csc(Nc3ccc(C)cc3C)n2)cc1
InChIInChI=1S/C23H27N3O2S/c1-4-5-12-28-19-9-7-18(8-10-19)14-24-22(27)21-15-29-23(26-21)25-20-11-6-16(2)13-17(20)3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyHZPRSRWDZGQLPT-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.61
Rot. Bonds9

About N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide

N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide (PubChem CID 46388426) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide
PubChem CID46388426
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide
SMILESCCCCOc1ccc(CNC(=O)c2csc(Nc3ccc(C)cc3C)n2)cc1
InChIInChI=1S/C23H27N3O2S/c1-4-5-12-28-19-9-7-18(8-10-19)14-24-22(27)21-15-29-23(26-21)25-20-11-6-16(2)13-17(20)3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyHZPRSRWDZGQLPT-UHFFFAOYSA-N
XLogP5.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 50830719
5-(2,4-dimethylanilino)-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282419
4-(2,4-dimethylanilino)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109212181
N-[(4-methylphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955220
2-[(4-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 84555698
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
N-[(4-phenylmethoxyphenyl)methyl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90506073
N-butyl-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3974707
N-[(4-fluorophenyl)methyl]-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 42865798
2-(4-ethoxyanilino)-N-(2-methoxy-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 16954960
N-benzyl-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5140917
2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 119739426

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide (CID 46388426) is N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide is CCCCOc1ccc(CNC(=O)c2csc(Nc3ccc(C)cc3C)n2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is HZPRSRWDZGQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-4-5-12-28-19-9-7-18(8-10-19)14-24-22(27)21-15-29-23(26-21)25-20-11-6-16(2)13-17(20)3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide?
N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46388426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).