2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C24H25N5OS2 — CID 31276477

IUPAC2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCc1csc(CC(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C24H25N5OS2/c1-3-29-21(13-18-7-5-4-6-8-18)27-28-24(29)32-16-20-15-31-23(26-20)14-22(30)25-19-11-9-17(2)10-12-19/h4-12,15H,3,13-14,16H2,1-2H3,(H,25,30)
InChIKeyZKUPQQAWGFCQOI-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.13
Rot. Bonds9

About 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 31276477) has the molecular formula C24H25N5OS2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID31276477
Molecular FormulaC24H25N5OS2
Molecular Weight463.63 g/mol
Exact Mass463.15
IUPAC Name2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCc1csc(CC(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C24H25N5OS2/c1-3-29-21(13-18-7-5-4-6-8-18)27-28-24(29)32-16-20-15-31-23(26-20)14-22(30)25-19-11-9-17(2)10-12-19/h4-12,15H,3,13-14,16H2,1-2H3,(H,25,30)
InChIKeyZKUPQQAWGFCQOI-UHFFFAOYSA-N
XLogP5.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 30056358
2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2662711
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 7977823
2-[4-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 46660216
2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 25482594
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 47942202
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 40703655
2-[4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112782398
N-(4-methylphenyl)-2-[4-[[[(4-methylphenyl)-phenylmethyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78788068
4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole
CID 55648504

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 31276477) is 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCc1csc(CC(=O)Nc2ccc(C)cc2)n1.
What is the InChIKey of 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is ZKUPQQAWGFCQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS2/c1-3-29-21(13-18-7-5-4-6-8-18)27-28-24(29)32-16-20-15-31-23(26-20)14-22(30)25-19-11-9-17(2)10-12-19/h4-12,15H,3,13-14,16H2,1-2H3,(H,25,30).
What are the key properties of 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 463.63 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 31276477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).