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

C12H14N2OS — CID 13497336

IUPACN-(5-methyl-2,1-benzothiazol-3-yl)butanamide
SMILESCCCC(=O)Nc1snc2ccc(C)cc12
InChIInChI=1S/C12H14N2OS/c1-3-4-11(15)13-12-9-7-8(2)5-6-10(9)14-16-12/h5-7H,3-4H2,1-2H3,(H,13,15)
InChIKeyHLWRUKKKFOINIM-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.34
Rot. Bonds3

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

N-(5-methyl-2,1-benzothiazol-3-yl)butanamide (PubChem CID 13497336) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(5-methyl-2,1-benzothiazol-3-yl)butanamide.

Molecular Properties

Compound NameN-(5-methyl-2,1-benzothiazol-3-yl)butanamide
PubChem CID13497336
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN-(5-methyl-2,1-benzothiazol-3-yl)butanamide
SMILESCCCC(=O)Nc1snc2ccc(C)cc12
InChIInChI=1S/C12H14N2OS/c1-3-4-11(15)13-12-9-7-8(2)5-6-10(9)14-16-12/h5-7H,3-4H2,1-2H3,(H,13,15)
InChIKeyHLWRUKKKFOINIM-UHFFFAOYSA-N
XLogP3.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2,1-benzothiazol-3-yl)butanamide?
The IUPAC name of N-(5-methyl-2,1-benzothiazol-3-yl)butanamide (CID 13497336) is N-(5-methyl-2,1-benzothiazol-3-yl)butanamide.
What is the SMILES notation for N-(5-methyl-2,1-benzothiazol-3-yl)butanamide?
The canonical SMILES for N-(5-methyl-2,1-benzothiazol-3-yl)butanamide is CCCC(=O)Nc1snc2ccc(C)cc12.
What is the InChIKey of N-(5-methyl-2,1-benzothiazol-3-yl)butanamide?
The InChIKey is HLWRUKKKFOINIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-3-4-11(15)13-12-9-7-8(2)5-6-10(9)14-16-12/h5-7H,3-4H2,1-2H3,(H,13,15).
What are the key properties of N-(5-methyl-2,1-benzothiazol-3-yl)butanamide?
N-(5-methyl-2,1-benzothiazol-3-yl)butanamide has a molecular weight of 234.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2,1-benzothiazol-3-yl)butanamide is sourced from PubChem (CID 13497336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).