[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C30H27ClN6O2S2 — CID 5211640

About [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 5211640) has the molecular formula C30H27ClN6O2S2 and a molecular weight of 603.17 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 5211640
• Molecular Formula: C30H27ClN6O2S2
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.13
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• SMILES: COc1cccc(-c2nnc(SCc3nc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cs3)n2-c2ccccc2)c1
• InChI: InChI=1S/C30H27ClN6O2S2/c1-39-25-12-5-7-21(17-25)28-33-34-30(37(28)23-9-3-2-4-10-23)41-20-27-32-26(19-40-27)29(38)36-15-13-35(14-16-36)24-11-6-8-22(31)18-24/h2-12,17-19H,13-16,20H2,1H3
• InChIKey: FECGDAMZJAYBQY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 5211640) is [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is COc1cccc(-c2nnc(SCc3nc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cs3)n2-c2ccccc2)c1.

What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is FECGDAMZJAYBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O2S2/c1-39-25-12-5-7-21(17-25)28-33-34-30(37(28)23-9-3-2-4-10-23)41-20-27-32-26(19-40-27)29(38)36-15-13-35(14-16-36)24-11-6-8-22(31)18-24/h2-12,17-19H,13-16,20H2,1H3.

What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 603.17 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 5211640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).