[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate

C26H20ClN5O5S — CID 134175156

About [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate

[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate (PubChem CID 134175156) has the molecular formula C26H20ClN5O5S and a molecular weight of 550.00 g/mol. Its IUPAC name is [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate.

Molecular Properties

• Compound Name: [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate
• PubChem CID: 134175156
• Molecular Formula: C26H20ClN5O5S
• Molecular Weight: 550.00 g/mol
• Exact Mass: 549.09
• IUPAC Name: [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate
• SMILES: COc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3cccnc3)O5)cc(Cl)cc2n1
• InChI: InChI=1S/C26H20ClN5O5S/c1-13-6-19-23(35-11-16(37-19)12-36-26(33)30-15-4-3-5-28-9-15)24-21(13)32-25(38-24)17-7-14(27)8-18-22(17)29-10-20(31-18)34-2/h3-10,16H,11-12H2,1-2H3,(H,30,33)
• InChIKey: KMHFTKYGECCMFJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.00
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate?

The IUPAC name of [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate (CID 134175156) is [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate.

What is the SMILES notation for [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate?

The canonical SMILES for [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate is COc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3cccnc3)O5)cc(Cl)cc2n1.

What is the InChIKey of [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate?

The InChIKey is KMHFTKYGECCMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O5S/c1-13-6-19-23(35-11-16(37-19)12-36-26(33)30-15-4-3-5-28-9-15)24-21(13)32-25(38-24)17-7-14(27)8-18-22(17)29-10-20(31-18)34-2/h3-10,16H,11-12H2,1-2H3,(H,30,33).

What are the key properties of [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate?

[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate has a molecular weight of 550.00 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-pyridin-3-ylcarbamate is sourced from PubChem (CID 134175156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).