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

C25H22F3N3O4S — CID 134175090

IUPAC[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol
SMILESCOc1cnc2c(-c3nc4c(C(O)C5(C(F)(F)F)CCC5)cc5c(c4s3)OCCO5)cc(C)cc2n1
InChIInChI=1S/C25H22F3N3O4S/c1-12-8-14(18-15(9-12)30-17(33-2)11-29-18)23-31-19-13(22(32)24(4-3-5-24)25(26,27)28)10-16-20(21(19)36-23)35-7-6-34-16/h8-11,22,32H,3-7H2,1-2H3
InChIKeyBJMFFMBPOBKUEM-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.76
Rot. Bonds4

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

[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol (PubChem CID 134175090) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol.

Molecular Properties

Compound Name[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol
PubChem CID134175090
Molecular FormulaC25H22F3N3O4S
Molecular Weight517.53 g/mol
Exact Mass517.13
IUPAC Name[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol
SMILESCOc1cnc2c(-c3nc4c(C(O)C5(C(F)(F)F)CCC5)cc5c(c4s3)OCCO5)cc(C)cc2n1
InChIInChI=1S/C25H22F3N3O4S/c1-12-8-14(18-15(9-12)30-17(33-2)11-29-18)23-31-19-13(22(32)24(4-3-5-24)25(26,27)28)10-16-20(21(19)36-23)35-7-6-34-16/h8-11,22,32H,3-7H2,1-2H3
InChIKeyBJMFFMBPOBKUEM-UHFFFAOYSA-N
XLogP5.76
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol 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

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
4-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazole
CID 134174874
(1-methoxycyclobutyl)-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methanol
CID 139508381
1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid
CID 155057669
[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]-(1-methylcyclohexyl)methanol
CID 139508424
[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
CID 134174788
ethane;[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methanol
CID 145443609
[4-(difluoromethyl)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methyl-4-pyridinyl)carbamic acid
CID 155057517
(1R)-1-[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]ethanol
CID 139580079
2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[4,5-c]pyridine
CID 134180682
(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 134180418
[2-(2-methoxy-7-methylquinoxalin-5-yl)-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methanol
CID 134174859

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol?
The IUPAC name of [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol (CID 134175090) is [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol.
What is the SMILES notation for [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol?
The canonical SMILES for [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol is COc1cnc2c(-c3nc4c(C(O)C5(C(F)(F)F)CCC5)cc5c(c4s3)OCCO5)cc(C)cc2n1.
What is the InChIKey of [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol?
The InChIKey is BJMFFMBPOBKUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-12-8-14(18-15(9-12)30-17(33-2)11-29-18)23-31-19-13(22(32)24(4-3-5-24)25(26,27)28)10-16-20(21(19)36-23)35-7-6-34-16/h8-11,22,32H,3-7H2,1-2H3.
What are the key properties of [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol?
[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol has a molecular weight of 517.53 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-[1-(trifluoromethyl)cyclobutyl]methanol is sourced from PubChem (CID 134175090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).