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

C24H19N3O5S — CID 167948707

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CSCc1nc(-c2ccc3c(c2)OCO3)no1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H19N3O5S/c28-22(25-17-7-9-19(10-8-17)31-18-4-2-1-3-5-18)13-33-14-23-26-24(27-32-23)16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,25,28)
InChIKeyJFZVQETXZRUUME-UHFFFAOYSA-N
MW461.50 g/mol
LogP5.13
Rot. Bonds8

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

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 167948707) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
PubChem CID167948707
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CSCc1nc(-c2ccc3c(c2)OCO3)no1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H19N3O5S/c28-22(25-17-7-9-19(10-8-17)31-18-4-2-1-3-5-18)13-33-14-23-26-24(27-32-23)16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,25,28)
InChIKeyJFZVQETXZRUUME-UHFFFAOYSA-N
XLogP5.13
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenylacetamide
CID 50759748
2-[4-(1,3-benzodioxol-5-yl)-6-oxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 30935640
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 50759800
N-(3-chloro-4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 20912672
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenoxyphenyl)propanamide
CID 100759603
N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 4794988
N-(4-ethylphenyl)-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 50759789
N-(1,3-benzodioxol-5-yl)-2-(4-phenoxyanilino)acetamide
CID 109010719
1-(1,3-benzodioxol-5-yl)-N-(4-phenoxyphenyl)cyclopropane-1-carboxamide
CID 113198960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762518
2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide
CID 42585182

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 167948707) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide is O=C(CSCc1nc(-c2ccc3c(c2)OCO3)no1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is JFZVQETXZRUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c28-22(25-17-7-9-19(10-8-17)31-18-4-2-1-3-5-18)13-33-14-23-26-24(27-32-23)16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,25,28).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 461.50 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 167948707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).