2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate

C29H29FN6O6S — CID 145443816

About 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate (PubChem CID 145443816) has the molecular formula C29H29FN6O6S and a molecular weight of 608.65 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate
• PubChem CID: 145443816
• Molecular Formula: C29H29FN6O6S
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.19
• IUPAC Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OC(C)COC(=O)Nc5cnc(OCC(C)(C)O)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C29H29FN6O6S/c1-15-6-18(25-21(7-15)35-24(39-5)12-31-25)26-36-20-8-19(30)22(9-23(20)43-26)42-16(2)13-40-28(37)34-17-10-32-27(33-11-17)41-14-29(3,4)38/h6-12,16,38H,13-14H2,1-5H3,(H,34,37)
• InChIKey: MMRCRUQDTQGIOQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 150.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate?

The IUPAC name of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate (CID 145443816) is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate.

What is the SMILES notation for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate?

The canonical SMILES for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(OC(C)COC(=O)Nc5cnc(OCC(C)(C)O)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate?

The InChIKey is MMRCRUQDTQGIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O6S/c1-15-6-18(25-21(7-15)35-24(39-5)12-31-25)26-36-20-8-19(30)22(9-23(20)43-26)42-16(2)13-40-28(37)34-17-10-32-27(33-11-17)41-14-29(3,4)38/h6-12,16,38H,13-14H2,1-5H3,(H,34,37).

What are the key properties of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate?

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate has a molecular weight of 608.65 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[2-(2-hydroxy-2-methylpropoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 145443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).