1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

C27H28N6O3S2 — CID 1200148

About 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 1200148) has the molecular formula C27H28N6O3S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 1200148
• Molecular Formula: C27H28N6O3S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.17
• IUPAC Name: 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• SMILES: COc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)N2CCN(C(C)=O)CC2)cs1
• InChI: InChI=1S/C27H28N6O3S2/c1-19(34)31-12-14-32(15-13-31)26(35)21-17-37-25(28-21)18-38-27-30-29-24(16-20-8-4-3-5-9-20)33(27)22-10-6-7-11-23(22)36-2/h3-11,17H,12-16,18H2,1-2H3
• InChIKey: RLEUWPDXVHBHFW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 93.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 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) is 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is COc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)N2CCN(C(C)=O)CC2)cs1.

What is the InChIKey of 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is RLEUWPDXVHBHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S2/c1-19(34)31-12-14-32(15-13-31)26(35)21-17-37-25(28-21)18-38-27-30-29-24(16-20-8-4-3-5-9-20)33(27)22-10-6-7-11-23(22)36-2/h3-11,17H,12-16,18H2,1-2H3.

What are the key properties of 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 548.69 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 1200148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).