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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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).