N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide

C18H15N3O4S — CID 41179013

IUPACN-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H15N3O4S/c1-26-13-5-2-11(3-6-13)8-16(22)19-18-21-20-17(25-18)12-4-7-14-15(9-12)24-10-23-14/h2-7,9H,8,10H2,1H3,(H,19,21,22)
InChIKeyYHLLABAXKPXOBA-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.37
Rot. Bonds5

About N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 41179013) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID41179013
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H15N3O4S/c1-26-13-5-2-11(3-6-13)8-16(22)19-18-21-20-17(25-18)12-4-7-14-15(9-12)24-10-23-14/h2-7,9H,8,10H2,1H3,(H,19,21,22)
InChIKeyYHLLABAXKPXOBA-UHFFFAOYSA-N
XLogP3.37
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
CID 16823783
N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 43977817
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-phenylacetamide
CID 5044057
N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 16854449
2-(4-methylsulfanylphenyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43972500
2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977823
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide
CID 41178997
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
2-(4-ethylsulfanylphenyl)-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41139504
2-(4-methylphenyl)-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 16854851
2-(4-methylphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974150

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide (CID 41179013) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide is CSc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is YHLLABAXKPXOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-26-13-5-2-11(3-6-13)8-16(22)19-18-21-20-17(25-18)12-4-7-14-15(9-12)24-10-23-14/h2-7,9H,8,10H2,1H3,(H,19,21,22).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 369.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 41179013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).