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

C31H31FN6O5S — CID 139522990

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

[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate (PubChem CID 139522990) has the molecular formula C31H31FN6O5S and a molecular weight of 618.69 g/mol. Its IUPAC name is [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate
• PubChem CID: 139522990
• Molecular Formula: C31H31FN6O5S
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.21
• IUPAC Name: [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(N6CCOCC6)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C31H31FN6O5S/c1-17-11-21(29-24(12-17)36-28(40-4)16-34-29)30-37-23-13-22(32)25(14-26(23)44-30)42-18(2)19(3)43-31(39)35-20-5-6-27(33-15-20)38-7-9-41-10-8-38/h5-6,11-16,18-19H,7-10H2,1-4H3,(H,35,39)/t18-,19+/m0/s1
• InChIKey: WYSVYFIXDNCCPZ-RBUKOAKNSA-N
• XLogP: 6.00
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate (CID 139522990) is [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate.

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

The canonical SMILES for [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(N6CCOCC6)nc5)cc4s3)cc(C)cc2n1.

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

The InChIKey is WYSVYFIXDNCCPZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H31FN6O5S/c1-17-11-21(29-24(12-17)36-28(40-4)16-34-29)30-37-23-13-22(32)25(14-26(23)44-30)42-18(2)19(3)43-31(39)35-20-5-6-27(33-15-20)38-7-9-41-10-8-38/h5-6,11-16,18-19H,7-10H2,1-4H3,(H,35,39)/t18-,19+/m0/s1.

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

[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate has a molecular weight of 618.69 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-morpholin-4-yl-3-pyridinyl)carbamate is sourced from PubChem (CID 139522990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).