3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one

C10H17N3O3S — CID 116552034

IUPAC3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
SMILESCn1ccnc1CC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H17N3O3S/c1-13-5-4-12-10(13)7-9(14)8(11)3-6-17(2,15)16/h4-5,8H,3,6-7,11H2,1-2H3
InChIKeyGNOSNOJSWCCHCC-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.71
Rot. Bonds6

About 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one

3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one (PubChem CID 116552034) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
PubChem CID116552034
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
SMILESCn1ccnc1CC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H17N3O3S/c1-13-5-4-12-10(13)7-9(14)8(11)3-6-17(2,15)16/h4-5,8H,3,6-7,11H2,1-2H3
InChIKeyGNOSNOJSWCCHCC-UHFFFAOYSA-N
XLogP-0.71
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-1-(1-methylimidazol-2-yl)butan-2-one
CID 116551768
3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
CID 116594114
3-amino-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 116549035
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
[1-(1-methylimidazol-2-yl)-3-methylsulfonylpropyl]hydrazine
CID 114984867
N-[(1-methylimidazol-2-yl)methyl]-2-methylsulfonylethanamine
CID 60919035
3-amino-5-methoxy-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116567317
3-amino-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116584036
3-amino-1-(1-cyclopentylpyrazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552125
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116552052
7-amino-5-methyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116581679

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one?
The IUPAC name of 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one (CID 116552034) is 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one.
What is the SMILES notation for 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one?
The canonical SMILES for 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one is Cn1ccnc1CC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one?
The InChIKey is GNOSNOJSWCCHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-13-5-4-12-10(13)7-9(14)8(11)3-6-17(2,15)16/h4-5,8H,3,6-7,11H2,1-2H3.
What are the key properties of 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one?
3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one has a molecular weight of 259.33 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one is sourced from PubChem (CID 116552034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).