1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol

C24H25N3O4S — CID 139580296

About 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol

1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol (PubChem CID 139580296) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol
• PubChem CID: 139580296
• Molecular Formula: C24H25N3O4S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.16
• IUPAC Name: 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol
• SMILES: COc1cnc2c(-c3nc4c(C(O)C(C)(C)C)cc5c(c4s3)OCCO5)cc(C)cc2n1
• InChI: InChI=1S/C24H25N3O4S/c1-12-8-14(18-15(9-12)26-17(29-5)11-25-18)23-27-19-13(22(28)24(2,3)4)10-16-20(21(19)32-23)31-7-6-30-16/h8-11,22,28H,6-7H2,1-5H3
• InChIKey: GHLMRXNIHJHSKQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 86.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol?

The IUPAC name of 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol (CID 139580296) is 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol is COc1cnc2c(-c3nc4c(C(O)C(C)(C)C)cc5c(c4s3)OCCO5)cc(C)cc2n1.

What is the InChIKey of 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol?

The InChIKey is GHLMRXNIHJHSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-12-8-14(18-15(9-12)26-17(29-5)11-25-18)23-27-19-13(22(28)24(2,3)4)10-16-20(21(19)32-23)31-7-6-30-16/h8-11,22,28H,6-7H2,1-5H3.

What are the key properties of 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol?

1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 451.55 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 139580296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).