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

C26H32ClN5O3S — CID 44536173

About 6-[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-[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 44536173) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is 6-[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-[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: 44536173
• Molecular Formula: C26H32ClN5O3S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.19
• IUPAC Name: 6-[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(CCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl
• InChI: InChI=1S/C26H31N5O3S.ClH/c1-30(21-7-11-27-19-4-6-24(34-2)29-25(19)21)17-26(33)9-13-31(14-10-26)12-8-18-3-5-22-20(15-18)28-23(32)16-35-22;/h3-7,11,15,33H,8-10,12-14,16-17H2,1-2H3,(H,28,32);1H
• InChIKey: YOTZMASGUJGOTB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[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-[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 44536173) is 6-[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-[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-[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(CCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1.Cl.

What is the InChIKey of 6-[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 YOTZMASGUJGOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S.ClH/c1-30(21-7-11-27-19-4-6-24(34-2)29-25(19)21)17-26(33)9-13-31(14-10-26)12-8-18-3-5-22-20(15-18)28-23(32)16-35-22;/h3-7,11,15,33H,8-10,12-14,16-17H2,1-2H3,(H,28,32);1H.

What are the key properties of 6-[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-[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 530.09 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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 44536173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).