2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H22FN5OS2 — CID 30677795

About 2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677795) has the molecular formula C21H22FN5OS2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30677795
• Molecular Formula: C21H22FN5OS2
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.12
• IUPAC Name: 2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3cccs3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1
• InChI: InChI=1S/C21H22FN5OS2/c1-2-17-23-21-27(24-17)20(28)19(30-21)18(16-4-3-13-29-16)26-11-9-25(10-12-26)15-7-5-14(22)6-8-15/h3-8,13,18,28H,2,9-12H2,1H3/t18-/m0/s1
• InChIKey: RGNKJCQKEAWIKL-SFHVURJKSA-N
• XLogP: 4.17
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677795) is 2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccs3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1.

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

The InChIKey is RGNKJCQKEAWIKL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN5OS2/c1-2-17-23-21-27(24-17)20(28)19(30-21)18(16-4-3-13-29-16)26-11-9-25(10-12-26)15-7-5-14(22)6-8-15/h3-8,13,18,28H,2,9-12H2,1H3/t18-/m0/s1.

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

2-ethyl-5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 443.57 g/mol, XLogP of 4.17, 5 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-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).