N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide

C14H14N2OS — CID 130283691

IUPACN-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide
SMILESC#Cc1nc2ccc(NC(=O)CC(C)C)cc2s1
InChIInChI=1S/C14H14N2OS/c1-4-14-16-11-6-5-10(8-12(11)18-14)15-13(17)7-9(2)3/h1,5-6,8-9H,7H2,2-3H3,(H,15,17)
InChIKeyKHNJALKHGDKZSW-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.26
Rot. Bonds3

About N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide

N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide (PubChem CID 130283691) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide
PubChem CID130283691
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC NameN-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide
SMILESC#Cc1nc2ccc(NC(=O)CC(C)C)cc2s1
InChIInChI=1S/C14H14N2OS/c1-4-14-16-11-6-5-10(8-12(11)18-14)15-13(17)7-9(2)3/h1,5-6,8-9H,7H2,2-3H3,(H,15,17)
InChIKeyKHNJALKHGDKZSW-UHFFFAOYSA-N
XLogP3.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide
CID 46328771
N-(2-cyano-1,3-benzothiazol-6-yl)acetamide
CID 45077726
6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile
CID 144704176
3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
CID 23613231
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
CID 58427735
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
CID 20939393
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide?
The IUPAC name of N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide (CID 130283691) is N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide.
What is the SMILES notation for N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide?
The canonical SMILES for N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide is C#Cc1nc2ccc(NC(=O)CC(C)C)cc2s1.
What is the InChIKey of N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide?
The InChIKey is KHNJALKHGDKZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-4-14-16-11-6-5-10(8-12(11)18-14)15-13(17)7-9(2)3/h1,5-6,8-9H,7H2,2-3H3,(H,15,17).
What are the key properties of N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide?
N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide has a molecular weight of 258.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide is sourced from PubChem (CID 130283691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).