2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide

C17H16N2O3S — CID 78776162

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C17H16N2O3S/c1-19(21-2)16(20)13-8-4-3-7-12(13)11-23-17-18-14-9-5-6-10-15(14)22-17/h3-10H,11H2,1-2H3
InChIKeyLUQUDFZMGWNBPS-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.75
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide (PubChem CID 78776162) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
PubChem CID78776162
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C17H16N2O3S/c1-19(21-2)16(20)13-8-4-3-7-12(13)11-23-17-18-14-9-5-6-10-15(14)22-17/h3-10H,11H2,1-2H3
InChIKeyLUQUDFZMGWNBPS-UHFFFAOYSA-N
XLogP3.75
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
CID 112792849
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 8980751
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
CID 86952826
methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
CID 46552556
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805139
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 41122351

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide (CID 78776162) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide is CON(C)C(=O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide?
The InChIKey is LUQUDFZMGWNBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-19(21-2)16(20)13-8-4-3-7-12(13)11-23-17-18-14-9-5-6-10-15(14)22-17/h3-10H,11H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide has a molecular weight of 328.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide is sourced from PubChem (CID 78776162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).