6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

C25H28Cl2FN5O2S — CID 44527062

About 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44527062) has the molecular formula C25H28Cl2FN5O2S and a molecular weight of 552.50 g/mol. Its IUPAC name is 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• PubChem CID: 44527062
• Molecular Formula: C25H28Cl2FN5O2S
• Molecular Weight: 552.50 g/mol
• Exact Mass: 551.13
• IUPAC Name: 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• SMILES: COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1.Cl
• InChI: InChI=1S/C25H27ClFN5O2S.ClH/c1-34-17-10-19-18(20(26)13-29-24(19)21(27)11-17)6-9-32-7-4-15(5-8-32)28-12-16-2-3-22-25(30-16)31-23(33)14-35-22;/h2-3,10-11,13,15,28H,4-9,12,14H2,1H3,(H,30,31,33);1H
• InChIKey: XUUKXPZXKYDELV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The IUPAC name of 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44527062) is 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

What is the SMILES notation for 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The canonical SMILES for 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1.Cl.

What is the InChIKey of 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The InChIKey is XUUKXPZXKYDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O2S.ClH/c1-34-17-10-19-18(20(26)13-29-24(19)21(27)11-17)6-9-32-7-4-15(5-8-32)28-12-16-2-3-22-25(30-16)31-23(33)14-35-22;/h2-3,10-11,13,15,28H,4-9,12,14H2,1H3,(H,30,31,33);1H.

What are the key properties of 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 552.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44527062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).