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

C30H28FN5O5S — CID 142751076

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

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate (PubChem CID 142751076) has the molecular formula C30H28FN5O5S and a molecular weight of 589.65 g/mol. Its IUPAC name is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate
• PubChem CID: 142751076
• Molecular Formula: C30H28FN5O5S
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.18
• IUPAC Name: [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate
• SMILES: COc1ccc(NC(=O)O[C@@H]2CCCC[C@@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
• InChI: InChI=1S/C30H28FN5O5S/c1-16-10-18(28-21(11-16)35-27(39-3)15-33-28)29-36-20-12-19(31)24(13-25(20)42-29)40-22-6-4-5-7-23(22)41-30(37)34-17-8-9-26(38-2)32-14-17/h8-15,22-23H,4-7H2,1-3H3,(H,34,37)/t22-,23+/m0/s1
• InChIKey: XTBBYSUFFWKYHB-XZOQPEGZSA-N
• XLogP: 6.70
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate?

The IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate (CID 142751076) is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)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]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate?

The canonical SMILES for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate is COc1ccc(NC(=O)O[C@@H]2CCCC[C@@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1.

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

The InChIKey is XTBBYSUFFWKYHB-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H28FN5O5S/c1-16-10-18(28-21(11-16)35-27(39-3)15-33-28)29-36-20-12-19(31)24(13-25(20)42-29)40-22-6-4-5-7-23(22)41-30(37)34-17-8-9-26(38-2)32-14-17/h8-15,22-23H,4-7H2,1-3H3,(H,34,37)/t22-,23+/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]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate?

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate has a molecular weight of 589.65 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]cyclohexyl] N-(6-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 142751076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).