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

C27H31N5O7S — CID 44535742

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

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid (PubChem CID 44535742) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid.

Molecular Properties

• Compound Name: 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid
• PubChem CID: 44535742
• Molecular Formula: C27H31N5O7S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.19
• IUPAC Name: 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H29N5O3S.C2H2O4/c1-33-24-5-3-19-25(29-24)18(6-9-26-19)21(31)14-30-10-7-17(8-11-30)27-13-16-2-4-22-20(12-16)28-23(32)15-34-22;3-1(4)2(5)6/h2-6,9,12,17,21,27,31H,7-8,10-11,13-15H2,1H3,(H,28,32);(H,3,4)(H,5,6)/t21-;/m0./s1
• InChIKey: IWIBZWJYLQOCIX-BOXHHOBZSA-N
• XLogP: 2.13
• TPSA: 174.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid (CID 44535742) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid.

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

The canonical SMILES for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1.O=C(O)C(=O)O.

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

The InChIKey is IWIBZWJYLQOCIX-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H29N5O3S.C2H2O4/c1-33-24-5-3-19-25(29-24)18(6-9-26-19)21(31)14-30-10-7-17(8-11-30)27-13-16-2-4-22-20(12-16)28-23(32)15-34-22;3-1(4)2(5)6/h2-6,9,12,17,21,27,31H,7-8,10-11,13-15H2,1H3,(H,28,32);(H,3,4)(H,5,6)/t21-;/m0./s1.

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

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid has a molecular weight of 569.64 g/mol, XLogP of 2.13, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid is sourced from PubChem (CID 44535742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).