5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C27H29N5O6S — CID 66751853

About 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 66751853) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• PubChem CID: 66751853
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.18
• IUPAC Name: 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• SMILES: COc1cnc2cccc([C@H](O)C3(O)CCN(CC4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)CC3)c2n1
• InChI: InChI=1S/C27H29N5O6S/c1-37-23-12-28-19-4-2-3-18(24(19)30-23)25(34)27(36)7-9-31(10-8-27)13-17-14-32(26(35)38-17)16-5-6-21-20(11-16)29-22(33)15-39-21/h2-6,11-12,17,25,34,36H,7-10,13-15H2,1H3,(H,29,33)/t17?,25-/m0/s1
• InChIKey: GNEXDCRLOQSTJO-HHPDBAQJSA-N
• XLogP: 2.57
• TPSA: 137.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The IUPAC name of 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 66751853) is 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The canonical SMILES for 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is COc1cnc2cccc([C@H](O)C3(O)CCN(CC4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)CC3)c2n1.

What is the InChIKey of 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The InChIKey is GNEXDCRLOQSTJO-HHPDBAQJSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-37-23-12-28-19-4-2-3-18(24(19)30-23)25(34)27(36)7-9-31(10-8-27)13-17-14-32(26(35)38-17)16-5-6-21-20(11-16)29-22(33)15-39-21/h2-6,11-12,17,25,34,36H,7-10,13-15H2,1H3,(H,29,33)/t17?,25-/m0/s1.

What are the key properties of 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 551.63 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 66751853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).