[3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate

C29H23FN6O6S — CID 145443539

About [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate

[3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate (PubChem CID 145443539) has the molecular formula C29H23FN6O6S and a molecular weight of 602.60 g/mol. Its IUPAC name is [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
• PubChem CID: 145443539
• Molecular Formula: C29H23FN6O6S
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.14
• IUPAC Name: [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
• SMILES: COc1ccc(NC(=O)OC2CCOCC2Oc2cc3sc(-c4cc(C#N)cc5nc(OC)cnc45)nc3cc2F)cn1
• InChI: InChI=1S/C29H23FN6O6S/c1-38-25-4-3-16(12-32-25)34-29(37)42-21-5-6-40-14-23(21)41-22-10-24-19(9-18(22)30)36-28(43-24)17-7-15(11-31)8-20-27(17)33-13-26(35-20)39-2/h3-4,7-10,12-13,21,23H,5-6,14H2,1-2H3,(H,34,37)
• InChIKey: NMOKZFKSSXJALQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 150.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate?

The IUPAC name of [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate (CID 145443539) is [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate.

What is the SMILES notation for [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate?

The canonical SMILES for [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate is COc1ccc(NC(=O)OC2CCOCC2Oc2cc3sc(-c4cc(C#N)cc5nc(OC)cnc45)nc3cc2F)cn1.

What is the InChIKey of [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate?

The InChIKey is NMOKZFKSSXJALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O6S/c1-38-25-4-3-16(12-32-25)34-29(37)42-21-5-6-40-14-23(21)41-22-10-24-19(9-18(22)30)36-28(43-24)17-7-15(11-31)8-20-27(17)33-13-26(35-20)39-2/h3-4,7-10,12-13,21,23H,5-6,14H2,1-2H3,(H,34,37).

What are the key properties of [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate?

[3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate has a molecular weight of 602.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 145443539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).