1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid

C26H24FN5O4S — CID 164510675

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 164510675) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 164510675
• Molecular Formula: C26H24FN5O4S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5)oc4=S)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C26H24FN5O4S/c27-20-12-18-21(31(17-6-7-17)14-19(23(18)33)25(34)35)13-22(20)30-10-8-29(9-11-30)15-32-26(37)36-24(28-32)16-4-2-1-3-5-16/h1-5,12-14,17H,6-11,15H2,(H,34,35)
• InChIKey: AYFAKYKBABFOPH-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 96.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 164510675) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5)oc4=S)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is AYFAKYKBABFOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c27-20-12-18-21(31(17-6-7-17)14-19(23(18)33)25(34)35)13-22(20)30-10-8-29(9-11-30)15-32-26(37)36-24(28-32)16-4-2-1-3-5-16/h1-5,12-14,17H,6-11,15H2,(H,34,35).

What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 521.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 164510675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).