6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

C23H27ClN6O2S2 — CID 44527013

About 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44527013) has the molecular formula C23H27ClN6O2S2 and a molecular weight of 519.10 g/mol. Its IUPAC name is 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• PubChem CID: 44527013
• Molecular Formula: C23H27ClN6O2S2
• Molecular Weight: 519.10 g/mol
• Exact Mass: 518.13
• IUPAC Name: 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• SMILES: COc1ccc2nccc(N3CCC(SCCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1.Cl
• InChI: InChI=1S/C23H26N6O2S2.ClH/c1-31-21-5-3-17-22(28-21)18(6-8-25-17)29-10-7-16(13-29)32-11-9-24-12-15-2-4-19-23(26-15)27-20(30)14-33-19;/h2-6,8,16,24H,7,9-14H2,1H3,(H,26,27,30);1H
• InChIKey: JHWVBWKDTIBYLL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.10
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The IUPAC name of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44527013) is 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

What is the SMILES notation for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The canonical SMILES for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1ccc2nccc(N3CCC(SCCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1.Cl.

What is the InChIKey of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The InChIKey is JHWVBWKDTIBYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S2.ClH/c1-31-21-5-3-17-22(28-21)18(6-8-25-17)29-10-7-16(13-29)32-11-9-24-12-15-2-4-19-23(26-15)27-20(30)14-33-19;/h2-6,8,16,24H,7,9-14H2,1H3,(H,26,27,30);1H.

What are the key properties of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 519.10 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44527013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).