[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate

C33H33FN6O6S — CID 139522703

About [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate (PubChem CID 139522703) has the molecular formula C33H33FN6O6S and a molecular weight of 660.73 g/mol. Its IUPAC name is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate
• PubChem CID: 139522703
• Molecular Formula: C33H33FN6O6S
• Molecular Weight: 660.73 g/mol
• Exact Mass: 660.22
• IUPAC Name: [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5ccc(C(=O)NCC6(CO)CCC6)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C33H33FN6O6S/c1-18-9-21(29-25(10-18)39-28(44-3)14-36-29)31-40-24-11-22(34)26(12-27(24)47-31)45-15-19(2)46-32(43)38-20-5-6-23(35-13-20)30(42)37-16-33(17-41)7-4-8-33/h5-6,9-14,19,41H,4,7-8,15-17H2,1-3H3,(H,37,42)(H,38,43)/t19-/m1/s1
• InChIKey: DUJKIQIWSKGGTO-LJQANCHMSA-N
• XLogP: 5.67
• TPSA: 157.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.73
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate (CID 139522703) is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate.

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

The canonical SMILES for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5ccc(C(=O)NCC6(CO)CCC6)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate?

The InChIKey is DUJKIQIWSKGGTO-LJQANCHMSA-N. The full InChI is InChI=1S/C33H33FN6O6S/c1-18-9-21(29-25(10-18)39-28(44-3)14-36-29)31-40-24-11-22(34)26(12-27(24)47-31)45-15-19(2)46-32(43)38-20-5-6-23(35-13-20)30(42)37-16-33(17-41)7-4-8-33/h5-6,9-14,19,41H,4,7-8,15-17H2,1-3H3,(H,37,42)(H,38,43)/t19-/m1/s1.

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

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate has a molecular weight of 660.73 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 139522703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).