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

C24H30ClN7O2S — CID 44527617

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

6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44527617) has the molecular formula C24H30ClN7O2S and a molecular weight of 516.07 g/mol. Its IUPAC name is 6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• PubChem CID: 44527617
• Molecular Formula: C24H30ClN7O2S
• Molecular Weight: 516.07 g/mol
• Exact Mass: 515.19
• IUPAC Name: 6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• SMILES: COc1ccc2nccc(N3CCCN(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1.Cl
• InChI: InChI=1S/C24H29N7O2S.ClH/c1-33-22-6-4-18-23(29-22)19(7-8-26-18)31-11-2-10-30(13-14-31)12-9-25-15-17-3-5-20-24(27-17)28-21(32)16-34-20;/h3-8,25H,2,9-16H2,1H3,(H,27,28,32);1H
• InChIKey: ARUWBGXSUZKPQH-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.07
LogP ≤ 5	2.80
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-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The IUPAC name of 6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44527617) is 6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

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

The canonical SMILES for 6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1ccc2nccc(N3CCCN(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1.Cl.

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

The InChIKey is ARUWBGXSUZKPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S.ClH/c1-33-22-6-4-18-23(29-22)19(7-8-26-18)31-11-2-10-30(13-14-31)12-9-25-15-17-3-5-20-24(27-17)28-21(32)16-34-20;/h3-8,25H,2,9-16H2,1H3,(H,27,28,32);1H.

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

6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 516.07 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44527617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).