N-(4-methyl-1,3-benzothiazol-2-yl)octanamide

C16H22N2OS — CID 42733003

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)octanamide
SMILESCCCCCCCC(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C16H22N2OS/c1-3-4-5-6-7-11-14(19)17-16-18-15-12(2)9-8-10-13(15)20-16/h8-10H,3-7,11H2,1-2H3,(H,17,18,19)
InChIKeyBSDIJULXCRUSGA-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.90
Rot. Bonds7

About N-(4-methyl-1,3-benzothiazol-2-yl)octanamide

N-(4-methyl-1,3-benzothiazol-2-yl)octanamide (PubChem CID 42733003) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)octanamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)octanamide
PubChem CID42733003
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)octanamide
SMILESCCCCCCCC(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C16H22N2OS/c1-3-4-5-6-7-11-14(19)17-16-18-15-12(2)9-8-10-13(15)20-16/h8-10H,3-7,11H2,1-2H3,(H,17,18,19)
InChIKeyBSDIJULXCRUSGA-UHFFFAOYSA-N
XLogP4.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[butyl(methyl)amino]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 108795390
N-(4-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 3626917
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 19218842
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 7193256
2-(2,6-dichlorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4042100
2-(4-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2640845
2-(4-ethylsulfonylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41145754
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)octanamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)octanamide (CID 42733003) is N-(4-methyl-1,3-benzothiazol-2-yl)octanamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)octanamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)octanamide is CCCCCCCC(=O)Nc1nc2c(C)cccc2s1.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)octanamide?
The InChIKey is BSDIJULXCRUSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-3-4-5-6-7-11-14(19)17-16-18-15-12(2)9-8-10-13(15)20-16/h8-10H,3-7,11H2,1-2H3,(H,17,18,19).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)octanamide?
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide has a molecular weight of 290.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)octanamide is sourced from PubChem (CID 42733003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).