[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate

C27H23N5O6S — CID 134174762

IUPAC[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3cc[nH]c(=O)c3)O5)cc(C)cc2n1
InChIInChI=1S/C27H23N5O6S/c1-13-6-17(23-18(7-13)31-21(35-3)10-29-23)26-32-22-14(2)8-19-24(25(22)39-26)36-11-16(38-19)12-37-27(34)30-15-4-5-28-20(33)9-15/h4-10,16H,11-12H2,1-3H3,(H2,28,30,33,34)
InChIKeyKQLZHTYJJXWZQO-UHFFFAOYSA-N
MW545.58 g/mol
LogP4.61
Rot. Bonds5

About [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate

[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate (PubChem CID 134174762) has the molecular formula C27H23N5O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate.

Molecular Properties

Compound Name[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate
PubChem CID134174762
Molecular FormulaC27H23N5O6S
Molecular Weight545.58 g/mol
Exact Mass545.14
IUPAC Name[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3cc[nH]c(=O)c3)O5)cc(C)cc2n1
InChIInChI=1S/C27H23N5O6S/c1-13-6-17(23-18(7-13)31-21(35-3)10-29-23)26-32-22-14(2)8-19-24(25(22)39-26)36-11-16(38-19)12-37-27(34)30-15-4-5-28-20(33)9-15/h4-10,16H,11-12H2,1-3H3,(H2,28,30,33,34)
InChIKeyKQLZHTYJJXWZQO-UHFFFAOYSA-N
XLogP4.61
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate?
The IUPAC name of [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate (CID 134174762) is [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate.
What is the SMILES notation for [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate?
The canonical SMILES for [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate is COc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3cc[nH]c(=O)c3)O5)cc(C)cc2n1.
What is the InChIKey of [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate?
The InChIKey is KQLZHTYJJXWZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O6S/c1-13-6-17(23-18(7-13)31-21(35-3)10-29-23)26-32-22-14(2)8-19-24(25(22)39-26)36-11-16(38-19)12-37-27(34)30-15-4-5-28-20(33)9-15/h4-10,16H,11-12H2,1-3H3,(H2,28,30,33,34).
What are the key properties of [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate?
[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate has a molecular weight of 545.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-oxo-1H-pyridin-4-yl)carbamate is sourced from PubChem (CID 134174762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).