2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide

C24H31FN6O4S — CID 162666064

About 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide

2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide (PubChem CID 162666064) has the molecular formula C24H31FN6O4S and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
• PubChem CID: 162666064
• Molecular Formula: C24H31FN6O4S
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
• SMILES: CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CC(=O)N(CCO)CCO)CC3)cc21
• InChI: InChI=1S/C24H31FN6O4S/c1-2-29-13-17(19-15-36-24(26)27-19)23(35)16-11-18(25)21(12-20(16)29)30-5-3-28(4-6-30)14-22(34)31(7-9-32)8-10-33/h11-13,15,32-33H,2-10,14H2,1H3,(H2,26,27)
• InChIKey: DCXHHFPUIZLOHJ-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 128.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide (CID 162666064) is 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CC(=O)N(CCO)CCO)CC3)cc21.

What is the InChIKey of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?

The InChIKey is DCXHHFPUIZLOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O4S/c1-2-29-13-17(19-15-36-24(26)27-19)23(35)16-11-18(25)21(12-20(16)29)30-5-3-28(4-6-30)14-22(34)31(7-9-32)8-10-33/h11-13,15,32-33H,2-10,14H2,1H3,(H2,26,27).

What are the key properties of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?

2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide has a molecular weight of 518.62 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide is sourced from PubChem (CID 162666064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).