N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide

C17H14N2O4S — CID 715368

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O4S/c20-16(9-24-17-19-12-3-1-2-4-13(12)23-17)18-8-11-5-6-14-15(7-11)22-10-21-14/h1-7H,8-10H2,(H,18,20)
InChIKeyQNIBTJYTWACJKS-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.96
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide (PubChem CID 715368) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
PubChem CID715368
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O4S/c20-16(9-24-17-19-12-3-1-2-4-13(12)23-17)18-8-11-5-6-14-15(7-11)22-10-21-14/h1-7H,8-10H2,(H,18,20)
InChIKeyQNIBTJYTWACJKS-UHFFFAOYSA-N
XLogP2.96
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}acetamide
CID 5307118
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide
CID 2122382
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}acetamide
CID 5307360
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetamide
CID 5307510
N-(Benzo[d][1,3]dioxol-5-ylmethyl)-2-(((2-(2-fluorophenyl)-5-methyloxazol-4-yl)methyl)sulfinyl)acetamide
CID 5308854
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 20860441
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}acetamide
CID 20860558
Benzoxazole, 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-
CID 300942
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methylphenyl)acetamide
CID 742355
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1294813
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2212108

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide (CID 715368) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide is O=C(CSc1nc2ccccc2o1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The InChIKey is QNIBTJYTWACJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-16(9-24-17-19-12-3-1-2-4-13(12)23-17)18-8-11-5-6-14-15(7-11)22-10-21-14/h1-7H,8-10H2,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide has a molecular weight of 342.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 715368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).