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

C26H31N5O4S — CID 30483769

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

5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30483769) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30483769
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: 5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(OC)cc3)CC2)cc1OC
• InChI: InChI=1S/C26H31N5O4S/c1-5-35-21-11-6-18(16-22(21)34-4)23(24-25(32)31-26(36-24)27-17(2)28-31)30-14-12-29(13-15-30)19-7-9-20(33-3)10-8-19/h6-11,16,23,32H,5,12-15H2,1-4H3/t23-/m0/s1
• InChIKey: LICFXDFIZVXHDV-QHCPKHFHSA-N
• XLogP: 4.13
• TPSA: 84.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.13
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 5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30483769) is 5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(OC)cc3)CC2)cc1OC.

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

The InChIKey is LICFXDFIZVXHDV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-5-35-21-11-6-18(16-22(21)34-4)23(24-25(32)31-26(36-24)27-17(2)28-31)30-14-12-29(13-15-30)19-7-9-20(33-3)10-8-19/h6-11,16,23,32H,5,12-15H2,1-4H3/t23-/m0/s1.

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

5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 509.63 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30483769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).