1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H26FN5O5S — CID 146406585

About 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 146406585) has the molecular formula C24H26FN5O5S and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 146406585
• Molecular Formula: C24H26FN5O5S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.16
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(CC(=O)Nc3cnc(C)s3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C24H26FN5O5S/c1-13-26-10-19(36-13)27-18(31)12-28-5-7-29(8-6-28)21-17(25)9-15-20(23(21)35-2)30(14-3-4-14)11-16(22(15)32)24(33)34/h9-11,14H,3-8,12H2,1-2H3,(H,27,31)(H,33,34)
• InChIKey: ZKUNZEZCJHPQJB-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 146406585) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CC(=O)Nc3cnc(C)s3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ZKUNZEZCJHPQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O5S/c1-13-26-10-19(36-13)27-18(31)12-28-5-7-29(8-6-28)21-17(25)9-15-20(23(21)35-2)30(14-3-4-14)11-16(22(15)32)24(33)34/h9-11,14H,3-8,12H2,1-2H3,(H,27,31)(H,33,34).

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 515.57 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 146406585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).