6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride

C26H32ClN5O4S — CID 44536171

About 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride

6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 44536171) has the molecular formula C26H32ClN5O4S and a molecular weight of 546.09 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
• PubChem CID: 44536171
• Molecular Formula: C26H32ClN5O4S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.19
• IUPAC Name: 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
• SMILES: COc1ccc2nccc(N(C)CC3(O)CCN(CC(O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl
• InChI: InChI=1S/C26H31N5O4S.ClH/c1-30(20-7-10-27-18-4-6-24(35-2)29-25(18)20)16-26(34)8-11-31(12-9-26)14-21(32)17-3-5-22-19(13-17)28-23(33)15-36-22;/h3-7,10,13,21,32,34H,8-9,11-12,14-16H2,1-2H3,(H,28,33);1H
• InChIKey: NZMAYPGFHFMXLW-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

The IUPAC name of 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride (CID 44536171) is 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride.

What is the SMILES notation for 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

The canonical SMILES for 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride is COc1ccc2nccc(N(C)CC3(O)CCN(CC(O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl.

What is the InChIKey of 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

The InChIKey is NZMAYPGFHFMXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S.ClH/c1-30(20-7-10-27-18-4-6-24(35-2)29-25(18)20)16-26(34)8-11-31(12-9-26)14-21(32)17-3-5-22-19(13-17)28-23(33)15-36-22;/h3-7,10,13,21,32,34H,8-9,11-12,14-16H2,1-2H3,(H,28,33);1H.

What are the key properties of 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 546.09 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 44536171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).