3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

C21H19N3O4S — CID 71962171

IUPAC3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCC(C)Sc1cccc(-c2nnc(NC(=O)C=Cc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H19N3O4S/c1-13(2)29-16-5-3-4-15(11-16)20-23-24-21(28-20)22-19(25)9-7-14-6-8-17-18(10-14)27-12-26-17/h3-11,13H,12H2,1-2H3,(H,22,24,25)
InChIKeyZIFBNZRCRDYPIO-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.62
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 71962171) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID71962171
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCC(C)Sc1cccc(-c2nnc(NC(=O)C=Cc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H19N3O4S/c1-13(2)29-16-5-3-4-15(11-16)20-23-24-21(28-20)22-19(25)9-7-14-6-8-17-18(10-14)27-12-26-17/h3-11,13H,12H2,1-2H3,(H,22,24,25)
InChIKeyZIFBNZRCRDYPIO-UHFFFAOYSA-N
XLogP4.62
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74910231
3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74908832
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962003
3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71961454
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 4282009
2-(4-methylphenyl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41228861
3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41228441
3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74753355
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962001
2-methyl-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 16854752

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 71962171) is 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is CC(C)Sc1cccc(-c2nnc(NC(=O)C=Cc3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is ZIFBNZRCRDYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13(2)29-16-5-3-4-15(11-16)20-23-24-21(28-20)22-19(25)9-7-14-6-8-17-18(10-14)27-12-26-17/h3-11,13H,12H2,1-2H3,(H,22,24,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 409.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 71962171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).