6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

C25H31ClN6O3S — CID 44527381

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

6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44527381) has the molecular formula C25H31ClN6O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is 6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• PubChem CID: 44527381
• Molecular Formula: C25H31ClN6O3S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.19
• IUPAC Name: 6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• SMILES: COc1ccc2nccc(N(C)CC3(O)CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1.Cl
• InChI: InChI=1S/C25H30N6O3S.ClH/c1-31(19-9-12-26-18-4-6-22(34-2)30-23(18)19)15-25(33)10-7-16(8-11-25)27-13-17-3-5-20-24(28-17)29-21(32)14-35-20;/h3-6,9,12,16,27,33H,7-8,10-11,13-15H2,1-2H3,(H,28,29,32);1H
• InChIKey: JRCMWIOFQGXDRE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The IUPAC name of 6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44527381) is 6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

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

The canonical SMILES for 6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1ccc2nccc(N(C)CC3(O)CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1.Cl.

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

The InChIKey is JRCMWIOFQGXDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S.ClH/c1-31(19-9-12-26-18-4-6-22(34-2)30-23(18)19)15-25(33)10-7-16(8-11-25)27-13-17-3-5-20-24(28-17)29-21(32)14-35-20;/h3-6,9,12,16,27,33H,7-8,10-11,13-15H2,1-2H3,(H,28,29,32);1H.

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

6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 531.08 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44527381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).