(4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C29H25Cl2N5O2S2 — CID 3973309

About (4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

(4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 3973309) has the molecular formula C29H25Cl2N5O2S2 and a molecular weight of 610.59 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 3973309
• Molecular Formula: C29H25Cl2N5O2S2
• Molecular Weight: 610.59 g/mol
• Exact Mass: 609.08
• IUPAC Name: (4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• SMILES: O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2cc(Cl)ccc2Cl)n1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H25Cl2N5O2S2/c30-21-8-9-22(31)24(16-21)36-27(25-7-4-14-38-25)33-34-29(36)40-18-26-32-23(17-39-26)28(37)35-12-10-20(11-13-35)15-19-5-2-1-3-6-19/h1-9,14,16-17,20H,10-13,15,18H2
• InChIKey: YJMWJBSEIXXKKF-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 77.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 3973309) is (4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

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

The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2cc(Cl)ccc2Cl)n1)N1CCC(Cc2ccccc2)CC1.

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

The InChIKey is YJMWJBSEIXXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O2S2/c30-21-8-9-22(31)24(16-21)36-27(25-7-4-14-38-25)33-34-29(36)40-18-26-32-23(17-39-26)28(37)35-12-10-20(11-13-35)15-19-5-2-1-3-6-19/h1-9,14,16-17,20H,10-13,15,18H2.

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

(4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 610.59 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3973309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).