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

C25H29N5O2S — CID 30677838

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

2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677838) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30677838
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3ccc(C)cc3)N3CCN(c4ccc(OC)cc4)CC3)c(O)n2n1
• InChI: InChI=1S/C25H29N5O2S/c1-4-21-26-25-30(27-21)24(31)23(33-25)22(18-7-5-17(2)6-8-18)29-15-13-28(14-16-29)19-9-11-20(32-3)12-10-19/h5-12,22,31H,4,13-16H2,1-3H3/t22-/m0/s1
• InChIKey: QCVCOQRQJBODJQ-QFIPXVFZSA-N
• XLogP: 4.29
• TPSA: 66.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677838) is 2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3ccc(C)cc3)N3CCN(c4ccc(OC)cc4)CC3)c(O)n2n1.

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

The InChIKey is QCVCOQRQJBODJQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-4-21-26-25-30(27-21)24(31)23(33-25)22(18-7-5-17(2)6-8-18)29-15-13-28(14-16-29)19-9-11-20(32-3)12-10-19/h5-12,22,31H,4,13-16H2,1-3H3/t22-/m0/s1.

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

2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 463.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).