4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide

C17H16N2O2S — CID 78761799

IUPAC4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16N2O2S/c1-19(2)16(20)13-9-7-12(8-10-13)11-22-17-18-14-5-3-4-6-15(14)21-17/h3-10H,11H2,1-2H3
InChIKeyVYKSWMQKKSGLQO-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.82
Rot. Bonds4

About 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide

4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide (PubChem CID 78761799) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
PubChem CID78761799
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16N2O2S/c1-19(2)16(20)13-9-7-12(8-10-13)11-22-17-18-14-5-3-4-6-15(14)21-17/h3-10H,11H2,1-2H3
InChIKeyVYKSWMQKKSGLQO-UHFFFAOYSA-N
XLogP3.82
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830325
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
CID 112792849
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
CID 61359052
5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62268145

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide (CID 78761799) is 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide?
The InChIKey is VYKSWMQKKSGLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-19(2)16(20)13-9-7-12(8-10-13)11-22-17-18-14-5-3-4-6-15(14)21-17/h3-10H,11H2,1-2H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide?
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide has a molecular weight of 312.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 78761799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).