2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-(6-morpholin-4-yl-3-pyridinyl)carbamate

C30H29FN6O5S — CID 145443752

About 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-(6-morpholin-4-yl-3-pyridinyl)carbamate

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-(6-morpholin-4-yl-3-pyridinyl)carbamate (PubChem CID 145443752) has the molecular formula C30H29FN6O5S and a molecular weight of 604.66 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-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)carbamate
• PubChem CID: 145443752
• Molecular Formula: C30H29FN6O5S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-(6-morpholin-4-yl-3-pyridinyl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OC(C)COC(=O)Nc5ccc(N6CCOCC6)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C30H29FN6O5S/c1-17-10-20(28-23(11-17)35-27(39-3)15-33-28)29-36-22-12-21(31)24(13-25(22)43-29)42-18(2)16-41-30(38)34-19-4-5-26(32-14-19)37-6-8-40-9-7-37/h4-5,10-15,18H,6-9,16H2,1-3H3,(H,34,38)
• InChIKey: NIWFCPDOGKNOQH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)carbamate (CID 145443752) is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-(6-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)carbamate is COc1cnc2c(-c3nc4cc(F)c(OC(C)COC(=O)Nc5ccc(N6CCOCC6)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-morpholin-4-yl-3-pyridinyl)carbamate?

The InChIKey is NIWFCPDOGKNOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O5S/c1-17-10-20(28-23(11-17)35-27(39-3)15-33-28)29-36-22-12-21(31)24(13-25(22)43-29)42-18(2)16-41-30(38)34-19-4-5-26(32-14-19)37-6-8-40-9-7-37/h4-5,10-15,18H,6-9,16H2,1-3H3,(H,34,38).

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-morpholin-4-yl-3-pyridinyl)carbamate?

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propyl N-(6-morpholin-4-yl-3-pyridinyl)carbamate has a molecular weight of 604.66 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 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-morpholin-4-yl-3-pyridinyl)carbamate is sourced from PubChem (CID 145443752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).