[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C18H24N4O4S — CID 72854942

IUPAC[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3c(c1)ncn3CCO)C2
InChIInChI=1S/C18H24N4O4S/c1-27(25,26)21-9-13-2-4-15(11-21)22(10-13)18(24)14-3-5-17-16(8-14)19-12-20(17)6-7-23/h3,5,8,12-13,15,23H,2,4,6-7,9-11H2,1H3/t13-,15+/m0/s1
InChIKeySOLALDQXHZECMK-DZGCQCFKSA-N
MW392.48 g/mol
LogP0.52
Rot. Bonds4

About [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72854942) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72854942
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3c(c1)ncn3CCO)C2
InChIInChI=1S/C18H24N4O4S/c1-27(25,26)21-9-13-2-4-15(11-21)22(10-13)18(24)14-3-5-17-16(8-14)19-12-20(17)6-7-23/h3,5,8,12-13,15,23H,2,4,6-7,9-11H2,1H3/t13-,15+/m0/s1
InChIKeySOLALDQXHZECMK-DZGCQCFKSA-N
XLogP0.52
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinoxalin-6-ylmethanone
CID 72901655
1-(2-hydroxyethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzimidazole-5-carboxamide
CID 74235390
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
CID 72926465
(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70769975
(2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132228
(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70705542
[1-(2-hydroxyethyl)benzimidazol-5-yl]-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 72918323
2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783596
3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 16722609
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70773302
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
3-(2-hydroxyethyl)-7-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126898605

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72854942) is [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3c(c1)ncn3CCO)C2.
What is the InChIKey of [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is SOLALDQXHZECMK-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-27(25,26)21-9-13-2-4-15(11-21)22(10-13)18(24)14-3-5-17-16(8-14)19-12-20(17)6-7-23/h3,5,8,12-13,15,23H,2,4,6-7,9-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
[1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 392.48 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)benzimidazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72854942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).