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

C19H23BrN4OS — CID 51722718

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

5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 51722718) has the molecular formula C19H23BrN4OS and a molecular weight of 435.39 g/mol. Its IUPAC name is 5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 51722718
• Molecular Formula: C19H23BrN4OS
• Molecular Weight: 435.39 g/mol
• Exact Mass: 434.08
• IUPAC Name: 5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC[C@H](C)C3)c(O)n2n1
• InChI: InChI=1S/C19H23BrN4OS/c1-3-15-21-19-24(22-15)18(25)17(26-19)16(13-7-4-8-14(20)10-13)23-9-5-6-12(2)11-23/h4,7-8,10,12,16,25H,3,5-6,9,11H2,1-2H3/t12-,16-/m0/s1
• InChIKey: GXFVLAMSCDUJEK-LRDDRELGSA-N
• XLogP: 4.64
• TPSA: 53.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.39
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 51722718) is 5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC[C@H](C)C3)c(O)n2n1.

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

The InChIKey is GXFVLAMSCDUJEK-LRDDRELGSA-N. The full InChI is InChI=1S/C19H23BrN4OS/c1-3-15-21-19-24(22-15)18(25)17(26-19)16(13-7-4-8-14(20)10-13)23-9-5-6-12(2)11-23/h4,7-8,10,12,16,25H,3,5-6,9,11H2,1-2H3/t12-,16-/m0/s1.

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

5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 435.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 51722718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).