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

C27H27N5O3S — CID 16812795

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

2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16812795) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 16812795
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1ccc(N2CCN(C(c3cccc(C)c3)c3sc4nc(-c5ccco5)nn4c3O)CC2)cc1
• InChI: InChI=1S/C27H27N5O3S/c1-18-5-3-6-19(17-18)23(31-14-12-30(13-15-31)20-8-10-21(34-2)11-9-20)24-26(33)32-27(36-24)28-25(29-32)22-7-4-16-35-22/h3-11,16-17,23,33H,12-15H2,1-2H3
• InChIKey: LIGGIJZGNDJOMF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 79.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16812795) is 2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

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

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

The InChIKey is LIGGIJZGNDJOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-18-5-3-6-19(17-18)23(31-14-12-30(13-15-31)20-8-10-21(34-2)11-9-20)24-26(33)32-27(36-24)28-25(29-32)22-7-4-16-35-22/h3-11,16-17,23,33H,12-15H2,1-2H3.

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

2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 501.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16812795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).