3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide

C14H15N3O2S — CID 43290028

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCSc1nc2ccccc2o1
InChIInChI=1S/C14H15N3O2S/c1-17(9-4-8-15)13(18)7-10-20-14-16-11-5-2-3-6-12(11)19-14/h2-3,5-6H,4,7,9-10H2,1H3
InChIKeyYVJNGSHLCMWSGP-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.68
Rot. Bonds6

About 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide

3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 43290028) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID43290028
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCSc1nc2ccccc2o1
InChIInChI=1S/C14H15N3O2S/c1-17(9-4-8-15)13(18)7-10-20-14-16-11-5-2-3-6-12(11)19-14/h2-3,5-6H,4,7,9-10H2,1H3
InChIKeyYVJNGSHLCMWSGP-UHFFFAOYSA-N
XLogP2.68
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide 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-(2-cyanoethyl)-N-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922527
N-(2-cyanoethyl)-N-methyl-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 61383078
N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 55054229
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
CID 62645592
N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
CID 43214065
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
3-(1,3-benzoxazol-2-ylsulfanyl)-1-carbazol-9-ylpropan-1-one
CID 23945282
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
CID 63054077
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 62817204

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide (CID 43290028) is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide is CN(CCC#N)C(=O)CCSc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is YVJNGSHLCMWSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17(9-4-8-15)13(18)7-10-20-14-16-11-5-2-3-6-12(11)19-14/h2-3,5-6H,4,7,9-10H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide?
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 289.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 43290028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).