[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate

C28H20ClN5O5S — CID 134175085

IUPAC[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate
SMILESCOc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3cccc(C#N)c3)O5)cc(C)cc2n1
InChIInChI=1S/C28H20ClN5O5S/c1-14-6-18(23-20(7-14)33-22(36-2)11-31-23)27-34-24-19(29)9-21-25(26(24)40-27)37-12-17(39-21)13-38-28(35)32-16-5-3-4-15(8-16)10-30/h3-9,11,17H,12-13H2,1-2H3,(H,32,35)/t17-/m1/s1
InChIKeyONYKCKZGXFRLTA-QGZVFWFLSA-N
MW574.02 g/mol
LogP6.14
Rot. Bonds5

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

[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate (PubChem CID 134175085) has the molecular formula C28H20ClN5O5S and a molecular weight of 574.02 g/mol. Its IUPAC name is [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate
PubChem CID134175085
Molecular FormulaC28H20ClN5O5S
Molecular Weight574.02 g/mol
Exact Mass573.09
IUPAC Name[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate
SMILESCOc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3cccc(C#N)c3)O5)cc(C)cc2n1
InChIInChI=1S/C28H20ClN5O5S/c1-14-6-18(23-20(7-14)33-22(36-2)11-31-23)27-34-24-19(29)9-21-25(26(24)40-27)37-12-17(39-21)13-38-28(35)32-16-5-3-4-15(8-16)10-30/h3-9,11,17H,12-13H2,1-2H3,(H,32,35)/t17-/m1/s1
InChIKeyONYKCKZGXFRLTA-QGZVFWFLSA-N
XLogP6.14
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.02
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7R)-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-(6-fluoro-5-methyl-3-pyridinyl)carbamate
CID 134175115
[2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate
CID 142751089
[(7R)-2-(6-fluoro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
CID 134174726
oxolan-3-yl N-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate
CID 139579994
[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-fluoro-5-isocyanophenyl)carbamate
CID 153438850
[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
CID 139580122
[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
CID 139580082
[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(oxan-4-yl)carbamic acid
CID 139580120
2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazole
CID 134174328
[3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
CID 145443569
methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate
CID 134180424
[3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
CID 145443539

Frequently Asked Questions

What is the IUPAC name of [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate?
The IUPAC name of [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate (CID 134175085) is [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate.
What is the SMILES notation for [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate?
The canonical SMILES for [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate is COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3cccc(C#N)c3)O5)cc(C)cc2n1.
What is the InChIKey of [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate?
The InChIKey is ONYKCKZGXFRLTA-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H20ClN5O5S/c1-14-6-18(23-20(7-14)33-22(36-2)11-31-23)27-34-24-19(29)9-21-25(26(24)40-27)37-12-17(39-21)13-38-28(35)32-16-5-3-4-15(8-16)10-30/h3-9,11,17H,12-13H2,1-2H3,(H,32,35)/t17-/m1/s1.
What are the key properties of [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate?
[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate has a molecular weight of 574.02 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(3-cyanophenyl)carbamate is sourced from PubChem (CID 134175085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).