3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide

C13H16N2OS — CID 110442147

IUPAC3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
SMILESCc1nc2cc(NC(=O)CC(C)C)ccc2s1
InChIInChI=1S/C13H16N2OS/c1-8(2)6-13(16)15-10-4-5-12-11(7-10)14-9(3)17-12/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyCEFRONWOXWUCPC-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.59
Rot. Bonds3

About 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide

3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide (PubChem CID 110442147) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
PubChem CID110442147
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
SMILESCc1nc2cc(NC(=O)CC(C)C)ccc2s1
InChIInChI=1S/C13H16N2OS/c1-8(2)6-13(16)15-10-4-5-12-11(7-10)14-9(3)17-12/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyCEFRONWOXWUCPC-UHFFFAOYSA-N
XLogP3.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide
CID 46328771
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708
N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide
CID 130283691
N-(2-methyl-1,3-benzothiazol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050710
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
2-(4-acetamidotriazol-1-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide
CID 112525667
N-(2-methyl-1,3-benzothiazol-5-yl)thiophene-2-carboxamide
CID 110442376
2-methyl-N-[2-methyl-5-(propanoylamino)phenyl]-1,3-benzothiazole-5-carboxamide
CID 131921298
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
2-methyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-5-carboxamide
CID 69268312
4-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 79193199

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide?
The IUPAC name of 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide (CID 110442147) is 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide?
The canonical SMILES for 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide is Cc1nc2cc(NC(=O)CC(C)C)ccc2s1.
What is the InChIKey of 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide?
The InChIKey is CEFRONWOXWUCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8(2)6-13(16)15-10-4-5-12-11(7-10)14-9(3)17-12/h4-5,7-8H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide?
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide has a molecular weight of 248.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide is sourced from PubChem (CID 110442147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).