2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide

C25H27N5OS2 — CID 3997116

IUPAC2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
SMILESCCC(C)NC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2C)n1
InChIInChI=1S/C25H27N5OS2/c1-4-18(3)26-24(31)20-15-32-23(27-20)16-33-25-29-28-22(14-19-11-6-5-7-12-19)30(25)21-13-9-8-10-17(21)2/h5-13,15,18H,4,14,16H2,1-3H3,(H,26,31)
InChIKeyRNGUGTDUSHWIMY-UHFFFAOYSA-N
MW477.66 g/mol
LogP5.44
Rot. Bonds9

About 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 3997116) has the molecular formula C25H27N5OS2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID3997116
Molecular FormulaC25H27N5OS2
Molecular Weight477.66 g/mol
Exact Mass477.17
IUPAC Name2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
SMILESCCC(C)NC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2C)n1
InChIInChI=1S/C25H27N5OS2/c1-4-18(3)26-24(31)20-15-32-23(27-20)16-33-25-29-28-22(14-19-11-6-5-7-12-19)30(25)21-13-9-8-10-17(21)2/h5-13,15,18H,4,14,16H2,1-3H3,(H,26,31)
InChIKeyRNGUGTDUSHWIMY-UHFFFAOYSA-N
XLogP5.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199942
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4597741
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3977623
[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 4001690
N-benzhydryl-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42664048
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3528890
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4029344
N-(3,3-diphenylpropyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4267588
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3938230
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3573885
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3343337
1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1200148

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide (CID 3997116) is 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide is CCC(C)NC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2C)n1.
What is the InChIKey of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is RNGUGTDUSHWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS2/c1-4-18(3)26-24(31)20-15-32-23(27-20)16-33-25-29-28-22(14-19-11-6-5-7-12-19)30(25)21-13-9-8-10-17(21)2/h5-13,15,18H,4,14,16H2,1-3H3,(H,26,31).
What are the key properties of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 477.66 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3997116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).