1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone

C17H22N5O3S+ — CID 7475789

About 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone

1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7475789) has the molecular formula C17H22N5O3S+ and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
• PubChem CID: 7475789
• Molecular Formula: C17H22N5O3S+
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.14
• IUPAC Name: 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
• SMILES: CC(=O)N1CC[NH+]([C@@H](c2ccc(C)o2)c2sc3nc(C)nn3c2O)CC1
• InChI: InChI=1S/C17H21N5O3S/c1-10-4-5-13(25-10)14(21-8-6-20(7-9-21)12(3)23)15-16(24)22-17(26-15)18-11(2)19-22/h4-5,14,24H,6-9H2,1-3H3/p+1/t14-/m0/s1
• InChIKey: NIFRUDFDDCSCOQ-AWEZNQCLSA-O
• XLogP: 0.54
• TPSA: 88.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone?

The IUPAC name of 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone (CID 7475789) is 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone?

The canonical SMILES for 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone is CC(=O)N1CC[NH+]([C@@H](c2ccc(C)o2)c2sc3nc(C)nn3c2O)CC1.

What is the InChIKey of 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone?

The InChIKey is NIFRUDFDDCSCOQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H21N5O3S/c1-10-4-5-13(25-10)14(21-8-6-20(7-9-21)12(3)23)15-16(24)22-17(26-15)18-11(2)19-22/h4-5,14,24H,6-9H2,1-3H3/p+1/t14-/m0/s1.

What are the key properties of 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone?

1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 376.46 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7475789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).