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

C30H27FN4O5S — CID 134182290

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

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate (PubChem CID 134182290) has the molecular formula C30H27FN4O5S and a molecular weight of 574.63 g/mol. Its IUPAC name is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate
• PubChem CID: 134182290
• Molecular Formula: C30H27FN4O5S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.17
• IUPAC Name: [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)O[C@@H]2CCC[C@@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cc1
• InChI: InChI=1S/C30H27FN4O5S/c1-16-11-19(28-22(12-16)34-27(38-3)15-32-28)29-35-21-13-20(31)25(14-26(21)41-29)39-23-5-4-6-24(23)40-30(36)33-17-7-9-18(37-2)10-8-17/h7-15,23-24H,4-6H2,1-3H3,(H,33,36)/t23-,24+/m0/s1
• InChIKey: RLUPMVLVCALHTB-BJKOFHAPSA-N
• XLogP: 6.92
• TPSA: 104.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate (CID 134182290) is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate.

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

The canonical SMILES for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H]2CCC[C@@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cc1.

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

The InChIKey is RLUPMVLVCALHTB-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H27FN4O5S/c1-16-11-19(28-22(12-16)34-27(38-3)15-32-28)29-35-21-13-20(31)25(14-26(21)41-29)39-23-5-4-6-24(23)40-30(36)33-17-7-9-18(37-2)10-8-17/h7-15,23-24H,4-6H2,1-3H3,(H,33,36)/t23-,24+/m0/s1.

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

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 574.63 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 134182290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).