7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one

C17H15N5O4S — CID 134136423

About 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one

7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (PubChem CID 134136423) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.

Molecular Properties

• Compound Name: 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
• PubChem CID: 134136423
• Molecular Formula: C17H15N5O4S
• Molecular Weight: 385.41 g/mol
• Exact Mass: 385.08
• IUPAC Name: 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
• SMILES: O=C(c1ccncc1)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
• InChI: InChI=1S/C17H15N5O4S/c23-14(12-3-5-18-6-4-12)19-8-10-20(11-9-19)17(25)22-15(24)13-2-1-7-21(26)16(13)27-22/h1-7H,8-11H2
• InChIKey: WHADYKCZNLTGGB-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.41
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?

The IUPAC name of 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (CID 134136423) is 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.

What is the SMILES notation for 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?

The canonical SMILES for 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is O=C(c1ccncc1)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1.

What is the InChIKey of 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?

The InChIKey is WHADYKCZNLTGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S/c23-14(12-3-5-18-6-4-12)19-8-10-20(11-9-19)17(25)22-15(24)13-2-1-7-21(26)16(13)27-22/h1-7H,8-11H2.

What are the key properties of 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?

7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one has a molecular weight of 385.41 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is sourced from PubChem (CID 134136423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).