6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C25H28N4O5S — CID 73333737

About 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 73333737) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

• Compound Name: 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• PubChem CID: 73333737
• Molecular Formula: C25H28N4O5S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.18
• IUPAC Name: 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• SMILES: COc1ccc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
• InChI: InChI=1S/C25H28N4O5S/c1-33-21-10-5-14-3-2-4-17(22(14)29-21)23(31)24(32)18-8-6-16(12-34-18)26-11-15-7-9-19-25(27-15)28-20(30)13-35-19/h2-5,7,9-10,16,18,23-24,26,31-32H,6,8,11-13H2,1H3,(H,27,28,30)/t16-,18+,23-,24-/m1/s1
• InChIKey: XTVIZXPGQNSAAD-MUBUASPDSA-N
• XLogP: 2.41
• TPSA: 125.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The IUPAC name of 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 73333737) is 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

What is the SMILES notation for 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The canonical SMILES for 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1ccc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1.

What is the InChIKey of 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The InChIKey is XTVIZXPGQNSAAD-MUBUASPDSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-33-21-10-5-14-3-2-4-17(22(14)29-21)23(31)24(32)18-8-6-16(12-34-18)26-11-15-7-9-19-25(27-15)28-20(30)13-35-19/h2-5,7,9-10,16,18,23-24,26,31-32H,6,8,11-13H2,1H3,(H,27,28,30)/t16-,18+,23-,24-/m1/s1.

What are the key properties of 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 496.59 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(3R,6S)-6-[(1S,2R)-1,2-dihydroxy-2-(2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 73333737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).