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

C29H26FN5O6S — CID 145443569

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

[3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate (PubChem CID 145443569) has the molecular formula C29H26FN5O6S and a molecular weight of 591.62 g/mol. Its IUPAC name is [3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: [3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
• PubChem CID: 145443569
• Molecular Formula: C29H26FN5O6S
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.16
• IUPAC Name: [3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
• SMILES: COc1ccc(NC(=O)OC2CCOCC2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
• InChI: InChI=1S/C29H26FN5O6S/c1-15-8-17(27-20(9-15)34-26(38-3)13-32-27)28-35-19-10-18(30)22(11-24(19)42-28)40-23-14-39-7-6-21(23)41-29(36)33-16-4-5-25(37-2)31-12-16/h4-5,8-13,21,23H,6-7,14H2,1-3H3,(H,33,36)
• InChIKey: DQTIBBWIDLJKMX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 126.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate (CID 145443569) is [3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate.

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

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

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

The InChIKey is DQTIBBWIDLJKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O6S/c1-15-8-17(27-20(9-15)34-26(38-3)13-32-27)28-35-19-10-18(30)22(11-24(19)42-28)40-23-14-39-7-6-21(23)41-29(36)33-16-4-5-25(37-2)31-12-16/h4-5,8-13,21,23H,6-7,14H2,1-3H3,(H,33,36).

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

[3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate has a molecular weight of 591.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 145443569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).