3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one

C11H18N2O3S2 — CID 116551961

IUPAC3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one
SMILESCc1nc(CC(=O)C(N)CCS(C)(=O)=O)sc1C
InChIInChI=1S/C11H18N2O3S2/c1-7-8(2)17-11(13-7)6-10(14)9(12)4-5-18(3,15)16/h9H,4-6,12H2,1-3H3
InChIKeyNSFMBYKKIKVPOR-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.63
Rot. Bonds6

About 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one

3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one (PubChem CID 116551961) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one
PubChem CID116551961
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Name3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one
SMILESCc1nc(CC(=O)C(N)CCS(C)(=O)=O)sc1C
InChIInChI=1S/C11H18N2O3S2/c1-7-8(2)17-11(13-7)6-10(14)9(12)4-5-18(3,15)16/h9H,4-6,12H2,1-3H3
InChIKeyNSFMBYKKIKVPOR-UHFFFAOYSA-N
XLogP0.63
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
CID 115789480
3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116552052
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3-dimethylbutan-2-one
CID 65168530
1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
CID 65168475
3-amino-5-methylsulfonyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107061779
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 115789501
5-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-phenylpentan-2-one
CID 116570826
3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
CID 116552034
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one
CID 115789428
4,5-dimethyl-2-[[methyl(sulfamoyl)amino]methyl]-1,3-thiazole
CID 164661711
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one
CID 116552117

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one?
The IUPAC name of 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one (CID 116551961) is 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one.
What is the SMILES notation for 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one?
The canonical SMILES for 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one is Cc1nc(CC(=O)C(N)CCS(C)(=O)=O)sc1C.
What is the InChIKey of 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one?
The InChIKey is NSFMBYKKIKVPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c1-7-8(2)17-11(13-7)6-10(14)9(12)4-5-18(3,15)16/h9H,4-6,12H2,1-3H3.
What are the key properties of 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one?
3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one has a molecular weight of 290.41 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylsulfonylpentan-2-one is sourced from PubChem (CID 116551961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).