2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C27H27N5O4S — CID 30675147

About 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30675147) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30675147
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1ccc(N2CCN([C@@H](c3cccc(OC)c3)c3sc4nc(-c5ccco5)nn4c3O)CC2)cc1
• InChI: InChI=1S/C27H27N5O4S/c1-34-20-10-8-19(9-11-20)30-12-14-31(15-13-30)23(18-5-3-6-21(17-18)35-2)24-26(33)32-27(37-24)28-25(29-32)22-7-4-16-36-22/h3-11,16-17,23,33H,12-15H2,1-2H3/t23-/m0/s1
• InChIKey: IDLOAVSAPRQCHT-QHCPKHFHSA-N
• XLogP: 4.69
• TPSA: 88.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30675147) is 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc(N2CCN([C@@H](c3cccc(OC)c3)c3sc4nc(-c5ccco5)nn4c3O)CC2)cc1.

What is the InChIKey of 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is IDLOAVSAPRQCHT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-34-20-10-8-19(9-11-20)30-12-14-31(15-13-30)23(18-5-3-6-21(17-18)35-2)24-26(33)32-27(37-24)28-25(29-32)22-7-4-16-36-22/h3-11,16-17,23,33H,12-15H2,1-2H3/t23-/m0/s1.

What are the key properties of 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 517.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30675147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).