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

C30H29FN6O6S — CID 145443775

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

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate (PubChem CID 145443775) has the molecular formula C30H29FN6O6S and a molecular weight of 620.66 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate
• PubChem CID: 145443775
• Molecular Formula: C30H29FN6O6S
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OC(C)COC(=O)Nc5ccc(C(=O)NCC(C)O)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C30H29FN6O6S/c1-15-7-19(27-23(8-15)36-26(41-4)13-33-27)29-37-22-9-20(31)24(10-25(22)44-29)43-17(3)14-42-30(40)35-18-5-6-21(32-12-18)28(39)34-11-16(2)38/h5-10,12-13,16-17,38H,11,14H2,1-4H3,(H,34,39)(H,35,40)
• InChIKey: FINFRYUDGRSEIR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 157.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate?

The IUPAC name of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate (CID 145443775) is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]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-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate?

The canonical SMILES for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(OC(C)COC(=O)Nc5ccc(C(=O)NCC(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-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate?

The InChIKey is FINFRYUDGRSEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O6S/c1-15-7-19(27-23(8-15)36-26(41-4)13-33-27)29-37-22-9-20(31)24(10-25(22)44-29)43-17(3)14-42-30(40)35-18-5-6-21(32-12-18)28(39)34-11-16(2)38/h5-10,12-13,16-17,38H,11,14H2,1-4H3,(H,34,39)(H,35,40).

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

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate has a molecular weight of 620.66 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-[6-(2-hydroxypropylcarbamoyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 145443775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).