7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one

C16H22N2OS — CID 116574888

IUPAC7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
SMILESCC(C)(CCN)CCC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C16H22N2OS/c1-16(2,9-10-17)8-7-12(19)11-15-18-13-5-3-4-6-14(13)20-15/h3-6H,7-11,17H2,1-2H3
InChIKeyQFZITGRHUVKTBV-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.56
Rot. Bonds7

About 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one

7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one (PubChem CID 116574888) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
PubChem CID116574888
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
SMILESCC(C)(CCN)CCC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C16H22N2OS/c1-16(2,9-10-17)8-7-12(19)11-15-18-13-5-3-4-6-14(13)20-15/h3-6H,7-11,17H2,1-2H3
InChIKeyQFZITGRHUVKTBV-UHFFFAOYSA-N
XLogP3.56
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593055
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535
potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
CID 58580432
4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
CID 116576947
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
N'-acetyl-2-(1,3-benzothiazol-2-yl)acetohydrazide
CID 10634351
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 119692188

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one?
The IUPAC name of 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one (CID 116574888) is 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one.
What is the SMILES notation for 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one?
The canonical SMILES for 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one is CC(C)(CCN)CCC(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one?
The InChIKey is QFZITGRHUVKTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-16(2,9-10-17)8-7-12(19)11-15-18-13-5-3-4-6-14(13)20-15/h3-6H,7-11,17H2,1-2H3.
What are the key properties of 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one?
7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one has a molecular weight of 290.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one is sourced from PubChem (CID 116574888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).