[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium

C23H24FN4O2S+ — CID 163975442

IUPAC[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium
SMILESCc1cc(-c2cc(N[S+](C)O)c3nc(C)n(Cc4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C23H24FN4O2S/c1-14-9-18(13-27(3)23(14)29)17-10-20(26-31(4)30)22-21(11-17)28(15(2)25-22)12-16-5-7-19(24)8-6-16/h5-11,13,26,30H,12H2,1-4H3/q+1
InChIKeySTSBAUWTHVOFTL-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.25
Rot. Bonds5

About [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium

[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium (PubChem CID 163975442) has the molecular formula C23H24FN4O2S+ and a molecular weight of 439.54 g/mol. Its IUPAC name is [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium.

Molecular Properties

Compound Name[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium
PubChem CID163975442
Molecular FormulaC23H24FN4O2S+
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium
SMILESCc1cc(-c2cc(N[S+](C)O)c3nc(C)n(Cc4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C23H24FN4O2S/c1-14-9-18(13-27(3)23(14)29)17-10-20(26-31(4)30)22-21(11-17)28(15(2)25-22)12-16-5-7-19(24)8-6-16/h5-11,13,26,30H,12H2,1-4H3/q+1
InChIKeySTSBAUWTHVOFTL-UHFFFAOYSA-N
XLogP4.25
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(3-fluorophenyl)methyl]-7-[[(1S)-1-hydroxypropyl]amino]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 122633736
N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methyl-1-(1-phenylethyl)benzimidazol-4-yl]methanesulfonamide
CID 122623627
N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methyl-1-(1-phenylethyl)benzimidazol-4-yl]methanesulfinamide
CID 145172122
5-[3-(cyclopropylmethyl)-7-ethylsulfonyl-2-methylbenzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 122623748
5-[3-[(4-fluorophenyl)methyl]imidazo[1,2-a]pyridin-6-yl]-1,3-dimethylpyridin-2-one
CID 129053950
5-[2-ethyl-3-[(1-methylcyclopropyl)methyl]-7-(methylsulfanylamino)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 145172155
5-(3-benzylimidazo[1,2-a]pyridin-6-yl)-1,3-dimethylpyridin-2-one;5-[3-[(4-chlorophenyl)methyl]imidazo[1,2-a]pyridin-6-yl]-1,3-dimethylpyridin-2-one;5-[3-[(4-fluorophenyl)methyl]imidazo[1,2-a]pyridin-6-yl]-1,3-dimethylpyridin-2-one;5-[3-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-6-yl]-1,3-dimethylpyridin-2-one
CID 159703083
6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 155163533
5-[1-[(4-fluorophenyl)methyl]-4-(methylsulfanylamino)-3-(trifluoromethyl)indazol-6-yl]-3-methoxy-1-methylpyridin-2-one
CID 145172109
3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 82296233
5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
CID 134247830
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole
CID 150835133

Frequently Asked Questions

What is the IUPAC name of [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium?
The IUPAC name of [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium (CID 163975442) is [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium.
What is the SMILES notation for [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium?
The canonical SMILES for [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium is Cc1cc(-c2cc(N[S+](C)O)c3nc(C)n(Cc4ccc(F)cc4)c3c2)cn(C)c1=O.
What is the InChIKey of [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium?
The InChIKey is STSBAUWTHVOFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN4O2S/c1-14-9-18(13-27(3)23(14)29)17-10-20(26-31(4)30)22-21(11-17)28(15(2)25-22)12-16-5-7-19(24)8-6-16/h5-11,13,26,30H,12H2,1-4H3/q+1.
What are the key properties of [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium?
[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium has a molecular weight of 439.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-fluorophenyl)methyl]-2-methylbenzimidazol-4-yl]amino]-hydroxy-methylsulfanium is sourced from PubChem (CID 163975442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).