2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one

C21H27N3O5S — CID 166083790

IUPAC2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1CCCCC1C1=NC=C(c2ccc(C)cc2)[NH2+]1.O=C([O-])C(=O)O
InChIInChI=1S/C19H25N3OS.C2H2O4/c1-13-7-9-15(10-8-13)16-12-20-18(21-16)17-6-4-5-11-22(17)19(23)14(2)24-3;3-1(4)2(5)6/h7-10,12,14,17H,4-6,11H2,1-3H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyGRYCZHJYLKILQW-UHFFFAOYSA-N
MW433.53 g/mol
LogP0.22
Rot. Bonds4

About 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one

2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 166083790) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID166083790
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1CCCCC1C1=NC=C(c2ccc(C)cc2)[NH2+]1.O=C([O-])C(=O)O
InChIInChI=1S/C19H25N3OS.C2H2O4/c1-13-7-9-15(10-8-13)16-12-20-18(21-16)17-6-4-5-11-22(17)19(23)14(2)24-3;3-1(4)2(5)6/h7-10,12,14,17H,4-6,11H2,1-3H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyGRYCZHJYLKILQW-UHFFFAOYSA-N
XLogP0.22
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-methylphenyl)-1-(2-methylsulfanylpropanoyl)imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 164873682
1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 138046241
3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120500863
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24576156
1-[2-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119466300
2-[(2S)-1-[(2S)-2-methylsulfanylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 129468360
(2S)-2-[(5-ethylpyrimidin-2-yl)amino]-3-methyl-1-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 159265149
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
N-(3,4-dichlorophenyl)-1-(2-methylsulfanylpropanoyl)piperidine-2-carboxamide
CID 55690843
(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
CID 158239742
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119631035

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one (CID 166083790) is 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one is CSC(C)C(=O)N1CCCCC1C1=NC=C(c2ccc(C)cc2)[NH2+]1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is GRYCZHJYLKILQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.C2H2O4/c1-13-7-9-15(10-8-13)16-12-20-18(21-16)17-6-4-5-11-22(17)19(23)14(2)24-3;3-1(4)2(5)6/h7-10,12,14,17H,4-6,11H2,1-3H3,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 433.53 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;1-[2-[5-(4-methylphenyl)-1H-imidazol-1-ium-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 166083790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).