1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one

C24H26N4O5S — CID 162190094

IUPAC1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C24H26N4O5S/c1-27-14-17(13-26-27)16-7-8-20-19(10-16)25-15-28(20)18-11-22(32-2)24(23(12-18)33-3)21(29)6-5-9-34(4,30)31/h7-8,10-15H,5-6,9H2,1-4H3
InChIKeyZQEJLENLOWHVDH-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.45
Rot. Bonds9

About 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one

1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one (PubChem CID 162190094) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one
PubChem CID162190094
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C24H26N4O5S/c1-27-14-17(13-26-27)16-7-8-20-19(10-16)25-15-28(20)18-11-22(32-2)24(23(12-18)33-3)21(29)6-5-9-34(4,30)31/h7-8,10-15H,5-6,9H2,1-4H3
InChIKeyZQEJLENLOWHVDH-UHFFFAOYSA-N
XLogP3.45
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
CID 158547193
2-cyclopropyl-1-[2-hydroxy-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]ethanone
CID 157062081
2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone
CID 161402113
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158904532
2-[4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559083
1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158364413
[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 155162803
azetidin-1-yl-[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]methanone
CID 155162795
1-[3-(4-fluorophenyl)-5-(sulfinoamino)phenyl]-5-(1-methylpyrazol-4-yl)benzimidazole
CID 151698177
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(2-methylazetidin-1-yl)methanone
CID 155162793
2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one (CID 162190094) is 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one is COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one?
The InChIKey is ZQEJLENLOWHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-27-14-17(13-26-27)16-7-8-20-19(10-16)25-15-28(20)18-11-22(32-2)24(23(12-18)33-3)21(29)6-5-9-34(4,30)31/h7-8,10-15H,5-6,9H2,1-4H3.
What are the key properties of 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one?
1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one has a molecular weight of 482.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 162190094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).