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

C29H27N5OS2 — CID 4597741

IUPAC2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3C)n2)cc1C
InChIInChI=1S/C29H27N5OS2/c1-19-13-14-23(15-21(19)3)30-28(35)24-17-36-27(31-24)18-37-29-33-32-26(16-22-10-5-4-6-11-22)34(29)25-12-8-7-9-20(25)2/h4-15,17H,16,18H2,1-3H3,(H,30,35)
InChIKeyRWKSFWXYFRDYDU-UHFFFAOYSA-N
MW525.70 g/mol
LogP6.78
Rot. Bonds8

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

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 4597741) has the molecular formula C29H27N5OS2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID4597741
Molecular FormulaC29H27N5OS2
Molecular Weight525.70 g/mol
Exact Mass525.17
IUPAC Name2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3C)n2)cc1C
InChIInChI=1S/C29H27N5OS2/c1-19-13-14-23(15-21(19)3)30-28(35)24-17-36-27(31-24)18-37-29-33-32-26(16-22-10-5-4-6-11-22)34(29)25-12-8-7-9-20(25)2/h4-15,17H,16,18H2,1-3H3,(H,30,35)
InChIKeyRWKSFWXYFRDYDU-UHFFFAOYSA-N
XLogP6.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 56.78
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-butan-2-yl-1,3-thiazole-4-carboxamide
CID 3997116
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-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4679624
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4666553
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-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 4001690
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4029344
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-(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-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 42769790
N-benzhydryl-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42664048

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide (CID 4597741) is 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3C)n2)cc1C.
What is the InChIKey of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RWKSFWXYFRDYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5OS2/c1-19-13-14-23(15-21(19)3)30-28(35)24-17-36-27(31-24)18-37-29-33-32-26(16-22-10-5-4-6-11-22)34(29)25-12-8-7-9-20(25)2/h4-15,17H,16,18H2,1-3H3,(H,30,35).
What are the key properties of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide?
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 525.70 g/mol, XLogP of 6.78, 8 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-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4597741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).