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

C33H33FN6O6S — CID 139522374

About [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[6-[(3S)-3-hydroxypiperidine-1-carbonyl]-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-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate (PubChem CID 139522374) has the molecular formula C33H33FN6O6S and a molecular weight of 660.73 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-[(3S)-3-hydroxypiperidine-1-carbonyl]-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-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
• PubChem CID: 139522374
• Molecular Formula: C33H33FN6O6S
• Molecular Weight: 660.73 g/mol
• Exact Mass: 660.22
• 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-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(C(=O)N6CCC[C@H](O)C6)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C33H33FN6O6S/c1-17-10-22(30-26(11-17)38-29(44-4)15-36-30)31-39-25-12-23(34)27(13-28(25)47-31)45-18(2)19(3)46-33(43)37-20-7-8-24(35-14-20)32(42)40-9-5-6-21(41)16-40/h7-8,10-15,18-19,21,41H,5-6,9,16H2,1-4H3,(H,37,43)/t18-,19+,21-/m0/s1
• InChIKey: XZOWUTYVWLTTPB-ZVDOUQERSA-N
• XLogP: 5.76
• TPSA: 148.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
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-[(3S)-3-hydroxypiperidine-1-carbonyl]-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-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate (CID 139522374) is [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[6-[(3S)-3-hydroxypiperidine-1-carbonyl]-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-[(3S)-3-hydroxypiperidine-1-carbonyl]-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-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccc(C(=O)N6CCC[C@H](O)C6)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-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate?

The InChIKey is XZOWUTYVWLTTPB-ZVDOUQERSA-N. The full InChI is InChI=1S/C33H33FN6O6S/c1-17-10-22(30-26(11-17)38-29(44-4)15-36-30)31-39-25-12-23(34)27(13-28(25)47-31)45-18(2)19(3)46-33(43)37-20-7-8-24(35-14-20)32(42)40-9-5-6-21(41)16-40/h7-8,10-15,18-19,21,41H,5-6,9,16H2,1-4H3,(H,37,43)/t18-,19+,21-/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-[(3S)-3-hydroxypiperidine-1-carbonyl]-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-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate has a molecular weight of 660.73 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 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-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 139522374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).