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

C27H25FN6O4S — CID 139522934

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

[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methylpyridazin-4-yl)carbamate (PubChem CID 139522934) has the molecular formula C27H25FN6O4S and a molecular weight of 548.60 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-methylpyridazin-4-yl)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-methylpyridazin-4-yl)carbamate
• PubChem CID: 139522934
• Molecular Formula: C27H25FN6O4S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.16
• 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-methylpyridazin-4-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnnc(C)c5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C27H25FN6O4S/c1-13-6-18(25-21(7-13)32-24(36-5)12-29-25)26-33-20-9-19(28)22(10-23(20)39-26)37-15(3)16(4)38-27(35)31-17-8-14(2)34-30-11-17/h6-12,15-16H,1-5H3,(H,31,34,35)/t15-,16+/m0/s1
• InChIKey: RAOVCKUDZQQDNZ-JKSUJKDBSA-N
• XLogP: 5.87
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methylpyridazin-4-yl)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-methylpyridazin-4-yl)carbamate (CID 139522934) is [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methylpyridazin-4-yl)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-methylpyridazin-4-yl)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-methylpyridazin-4-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnnc(C)c5)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-methylpyridazin-4-yl)carbamate?

The InChIKey is RAOVCKUDZQQDNZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C27H25FN6O4S/c1-13-6-18(25-21(7-13)32-24(36-5)12-29-25)26-33-20-9-19(28)22(10-23(20)39-26)37-15(3)16(4)38-27(35)31-17-8-14(2)34-30-11-17/h6-12,15-16H,1-5H3,(H,31,34,35)/t15-,16+/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-methylpyridazin-4-yl)carbamate?

[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methylpyridazin-4-yl)carbamate has a molecular weight of 548.60 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-methylpyridazin-4-yl)carbamate is sourced from PubChem (CID 139522934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).