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

C30H29FN6O4S — CID 162646586

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

[(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate (PubChem CID 162646586) has the molecular formula C30H29FN6O4S and a molecular weight of 588.67 g/mol. Its IUPAC name is [(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate.

Molecular Properties

• Compound Name: [(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate
• PubChem CID: 162646586
• Molecular Formula: C30H29FN6O4S
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: [(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC(C)(C)[C@@H]5OC(=O)Nc5ccnc(C)n5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C30H29FN6O4S/c1-15-10-17(26-20(11-15)35-25(39-5)14-33-26)28-36-19-12-18(31)22(13-23(19)42-28)40-21-6-8-30(3,4)27(21)41-29(38)37-24-7-9-32-16(2)34-24/h7,9-14,21,27H,6,8H2,1-5H3,(H,32,34,37,38)/t21-,27-/m1/s1
• InChIKey: SSJIFZNTJLVGKQ-JIPXPUAJSA-N
• XLogP: 6.65
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate (CID 162646586) is [(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate.

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

The canonical SMILES for [(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC(C)(C)[C@@H]5OC(=O)Nc5ccnc(C)n5)cc4s3)cc(C)cc2n1.

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

The InChIKey is SSJIFZNTJLVGKQ-JIPXPUAJSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c1-15-10-17(26-20(11-15)35-25(39-5)14-33-26)28-36-19-12-18(31)22(13-23(19)42-28)40-21-6-8-30(3,4)27(21)41-29(38)37-24-7-9-32-16(2)34-24/h7,9-14,21,27H,6,8H2,1-5H3,(H,32,34,37,38)/t21-,27-/m1/s1.

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

[(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate has a molecular weight of 588.67 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate is sourced from PubChem (CID 162646586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).