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

C25H29Cl2N5O2S — CID 44536982

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

6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44536982) has the molecular formula C25H29Cl2N5O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• PubChem CID: 44536982
• Molecular Formula: C25H29Cl2N5O2S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 533.14
• IUPAC Name: 6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• SMILES: COc1ccc2ncc(Cl)c(N3CCC(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1.Cl
• InChI: InChI=1S/C25H28ClN5O2S.ClH/c1-33-18-3-4-21-19(12-18)24(20(26)14-28-21)31-10-7-16(8-11-31)6-9-27-13-17-2-5-22-25(29-17)30-23(32)15-34-22;/h2-5,12,14,16,27H,6-11,13,15H2,1H3,(H,29,30,32);1H
• InChIKey: CUKXDZOUHMTDIP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44536982) is 6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

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

The canonical SMILES for 6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1ccc2ncc(Cl)c(N3CCC(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1.Cl.

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

The InChIKey is CUKXDZOUHMTDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S.ClH/c1-33-18-3-4-21-19(12-18)24(20(26)14-28-21)31-10-7-16(8-11-31)6-9-27-13-17-2-5-22-25(29-17)30-23(32)15-34-22;/h2-5,12,14,16,27H,6-11,13,15H2,1H3,(H,29,30,32);1H.

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

6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 534.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[1-(3-chloro-6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44536982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).