2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

C18H25N3O2S — CID 72931914

IUPAC2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCC(O)C(=O)N1CCC(c2nc3c(C)cccc3[nH]2)CC1
InChIInChI=1S/C18H25N3O2S/c1-12-4-3-5-14-16(12)20-17(19-14)13-6-9-21(10-7-13)18(23)15(22)8-11-24-2/h3-5,13,15,22H,6-11H2,1-2H3,(H,19,20)
InChIKeySJRXEYPQHMTVDC-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.69
Rot. Bonds5

About 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 72931914) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID72931914
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCC(O)C(=O)N1CCC(c2nc3c(C)cccc3[nH]2)CC1
InChIInChI=1S/C18H25N3O2S/c1-12-4-3-5-14-16(12)20-17(19-14)13-6-9-21(10-7-13)18(23)15(22)8-11-24-2/h3-5,13,15,22H,6-11H2,1-2H3,(H,19,20)
InChIKeySJRXEYPQHMTVDC-UHFFFAOYSA-N
XLogP2.69
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70746403
2-(3-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 72907509
[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 70734781
[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 70730737
[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70768059
[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 72907250
2-(methylamino)-1-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 56875048
1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-morpholin-2-ylethanone
CID 70711639
3-[4-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 72856082
1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 56753993
2,8-diazaspiro[4.5]decan-3-yl-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 56914258
5-chloro-3-[4-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 72868363

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 72931914) is 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is CSCCC(O)C(=O)N1CCC(c2nc3c(C)cccc3[nH]2)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is SJRXEYPQHMTVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-12-4-3-5-14-16(12)20-17(19-14)13-6-9-21(10-7-13)18(23)15(22)8-11-24-2/h3-5,13,15,22H,6-11H2,1-2H3,(H,19,20).
What are the key properties of 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 347.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 72931914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).