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

C29H29FN6O4S — CID 139522754

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

[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-propylpyrimidin-5-yl)carbamate (PubChem CID 139522754) has the molecular formula C29H29FN6O4S and a molecular weight of 576.65 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-(2-propylpyrimidin-5-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-(2-propylpyrimidin-5-yl)carbamate
• PubChem CID: 139522754
• Molecular Formula: C29H29FN6O4S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.20
• IUPAC Name: [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-propylpyrimidin-5-yl)carbamate
• SMILES: CCCc1ncc(NC(=O)O[C@H](C)[C@H](C)Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
• InChI: InChI=1S/C29H29FN6O4S/c1-6-7-25-31-12-18(13-32-25)34-29(37)40-17(4)16(3)39-23-11-24-21(10-20(23)30)36-28(41-24)19-8-15(2)9-22-27(19)33-14-26(35-22)38-5/h8-14,16-17H,6-7H2,1-5H3,(H,34,37)/t16-,17+/m0/s1
• InChIKey: BOSYJSQRMPTVRJ-DLBZAZTESA-N
• XLogP: 6.51
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	6.51
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-(2-propylpyrimidin-5-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-(2-propylpyrimidin-5-yl)carbamate (CID 139522754) is [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-propylpyrimidin-5-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-(2-propylpyrimidin-5-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-(2-propylpyrimidin-5-yl)carbamate is CCCc1ncc(NC(=O)O[C@H](C)[C@H](C)Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1.

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-(2-propylpyrimidin-5-yl)carbamate?

The InChIKey is BOSYJSQRMPTVRJ-DLBZAZTESA-N. The full InChI is InChI=1S/C29H29FN6O4S/c1-6-7-25-31-12-18(13-32-25)34-29(37)40-17(4)16(3)39-23-11-24-21(10-20(23)30)36-28(41-24)19-8-15(2)9-22-27(19)33-14-26(35-22)38-5/h8-14,16-17H,6-7H2,1-5H3,(H,34,37)/t16-,17+/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-(2-propylpyrimidin-5-yl)carbamate?

[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-propylpyrimidin-5-yl)carbamate has a molecular weight of 576.65 g/mol, XLogP of 6.51, 9 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-(2-propylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 139522754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).