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

C29H29FN6O5S — CID 139522456

About [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate (PubChem CID 139522456) has the molecular formula C29H29FN6O5S and a molecular weight of 592.65 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-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate
• PubChem CID: 139522456
• Molecular Formula: C29H29FN6O5S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• 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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(C(C)(C)O)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C29H29FN6O5S/c1-14-7-18(25-21(8-14)35-24(39-6)13-31-25)26-36-20-9-19(30)22(10-23(20)42-26)40-15(2)16(3)41-28(37)34-17-11-32-27(33-12-17)29(4,5)38/h7-13,15-16,38H,1-6H3,(H,34,37)/t15-,16+/m0/s1
• InChIKey: RAMVWMSMYWFVIS-JKSUJKDBSA-N
• XLogP: 5.78
• TPSA: 141.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate (CID 139522456) is [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(C(C)(C)O)nc5)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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate?

The InChIKey is RAMVWMSMYWFVIS-JKSUJKDBSA-N. The full InChI is InChI=1S/C29H29FN6O5S/c1-14-7-18(25-21(8-14)35-24(39-6)13-31-25)26-36-20-9-19(30)22(10-23(20)42-26)40-15(2)16(3)41-28(37)34-17-11-32-27(33-12-17)29(4,5)38/h7-13,15-16,38H,1-6H3,(H,34,37)/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-[2-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate has a molecular weight of 592.65 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 139522456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).