4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

C24H21F2N3OS — CID 139456570

IUPAC4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
SMILESCSc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CNC4)cc1
InChIInChI=1S/C24H21F2N3OS/c1-31-17-9-6-15(7-10-17)16-8-11-19-20(12-16)29-21(13-27-14-23(29)28-19)18-4-2-3-5-22(18)30-24(25)26/h2-12,21,24,27H,13-14H2,1H3
InChIKeyJPLBOIUDCYJJJW-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.72
Rot. Bonds5

About 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (PubChem CID 139456570) has the molecular formula C24H21F2N3OS and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
PubChem CID139456570
Molecular FormulaC24H21F2N3OS
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
SMILESCSc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CNC4)cc1
InChIInChI=1S/C24H21F2N3OS/c1-31-17-9-6-15(7-10-17)16-8-11-19-20(12-16)29-21(13-27-14-23(29)28-19)18-4-2-3-5-22(18)30-24(25)26/h2-12,21,24,27H,13-14H2,1H3
InChIKeyJPLBOIUDCYJJJW-UHFFFAOYSA-N
XLogP5.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 139456229
(1R,3R)-1-[2-(difluoromethoxy)phenyl]-7-[4-(methylsulfonimidoyl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 134374671
methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 122632067
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
CID 136962976
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
CID 136927864
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374687
(4R)-4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 122619836
4-[2-(difluoromethoxy)phenyl]-8-fluoro-2-methylsulfonyl-7-(4-methylsulfonylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 122619837
[4-[(1R)-1-[5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 162595640
(1R,3R)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374670
(1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374672
(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 118156351

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?
The IUPAC name of 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (CID 139456570) is 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.
What is the SMILES notation for 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?
The canonical SMILES for 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is CSc1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2OC(F)F)CNC4)cc1.
What is the InChIKey of 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?
The InChIKey is JPLBOIUDCYJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3OS/c1-31-17-9-6-15(7-10-17)16-8-11-19-20(12-16)29-21(13-27-14-23(29)28-19)18-4-2-3-5-22(18)30-24(25)26/h2-12,21,24,27H,13-14H2,1H3.
What are the key properties of 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?
4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole has a molecular weight of 437.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)phenyl]-7-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 139456570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).