(4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C35H31ClN6O2S2 — CID 4637556

About (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 4637556) has the molecular formula C35H31ClN6O2S2 and a molecular weight of 667.26 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 4637556
• Molecular Formula: C35H31ClN6O2S2
• Molecular Weight: 667.26 g/mol
• Exact Mass: 666.16
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• SMILES: Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cs2)nnc1-c1ccco1
• InChI: InChI=1S/C35H31ClN6O2S2/c1-24-14-15-27(36)21-29(24)42-33(30-13-8-20-44-30)38-39-35(42)46-23-31-37-28(22-45-31)34(43)41-18-16-40(17-19-41)32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-15,20-22,32H,16-19,23H2,1H3
• InChIKey: WNIJQLMRFQTCRW-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 80.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.26
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 4637556) is (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cs2)nnc1-c1ccco1.

What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is WNIJQLMRFQTCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN6O2S2/c1-24-14-15-27(36)21-29(24)42-33(30-13-8-20-44-30)38-39-35(42)46-23-31-37-28(22-45-31)34(43)41-18-16-40(17-19-41)32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-15,20-22,32H,16-19,23H2,1H3.

What are the key properties of (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

(4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 667.26 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 4637556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).