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

C24H26Cl3N5OS — CID 44536984

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

6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44536984) has the molecular formula C24H26Cl3N5OS and a molecular weight of 538.93 g/mol. Its IUPAC name is 6-[[[1-[2-(3,6-dichloroquinolin-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-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• PubChem CID: 44536984
• Molecular Formula: C24H26Cl3N5OS
• Molecular Weight: 538.93 g/mol
• Exact Mass: 537.09
• IUPAC Name: 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• SMILES: Cl.O=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(Cl)cc45)CC3)nc2N1
• InChI: InChI=1S/C24H25Cl2N5OS.ClH/c25-15-1-3-21-19(11-15)18(20(26)13-28-21)7-10-31-8-5-16(6-9-31)27-12-17-2-4-22-24(29-17)30-23(32)14-33-22;/h1-4,11,13,16,27H,5-10,12,14H2,(H,29,30,32);1H
• InChIKey: NYEAQZDOZNNDCG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(3,6-dichloroquinolin-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-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44536984) is 6-[[[1-[2-(3,6-dichloroquinolin-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-(3,6-dichloroquinolin-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-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is Cl.O=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(Cl)cc45)CC3)nc2N1.

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

The InChIKey is NYEAQZDOZNNDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5OS.ClH/c25-15-1-3-21-19(11-15)18(20(26)13-28-21)7-10-31-8-5-16(6-9-31)27-12-17-2-4-22-24(29-17)30-23(32)14-33-22;/h1-4,11,13,16,27H,5-10,12,14H2,(H,29,30,32);1H.

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

6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 538.93 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44536984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).