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

C25H30ClN5O4S — CID 44536160

About 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)amino]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)amino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 44536160) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)amino]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)amino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
• PubChem CID: 44536160
• Molecular Formula: C25H30ClN5O4S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.17
• IUPAC Name: 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
• SMILES: COc1ccc2nccc(NCC3(O)CCN(CC(O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl
• InChI: InChI=1S/C25H29N5O4S.ClH/c1-34-23-5-3-17-24(29-23)18(6-9-26-17)27-15-25(33)7-10-30(11-8-25)13-20(31)16-2-4-21-19(12-16)28-22(32)14-35-21;/h2-6,9,12,20,31,33H,7-8,10-11,13-15H2,1H3,(H,26,27)(H,28,32);1H
• InChIKey: FUSDGSSNAWBMMQ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 119.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
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)amino]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)amino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride (CID 44536160) is 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)amino]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)amino]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)amino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride is COc1ccc2nccc(NCC3(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)amino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

The InChIKey is FUSDGSSNAWBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S.ClH/c1-34-23-5-3-17-24(29-23)18(6-9-26-17)27-15-25(33)7-10-30(11-8-25)13-20(31)16-2-4-21-19(12-16)28-22(32)14-35-21;/h2-6,9,12,20,31,33H,7-8,10-11,13-15H2,1H3,(H,26,27)(H,28,32);1H.

What are the key properties of 6-[1-hydroxy-2-[4-hydroxy-4-[[(6-methoxy-1,5-naphthyridin-4-yl)amino]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)amino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 532.07 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 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)amino]methyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 44536160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).