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

C21H19N3O6S — CID 74910231

IUPAC3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)C=Cc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H19N3O6S/c1-13(2)31(26,27)16-5-3-4-15(11-16)20-23-24-21(30-20)22-19(25)9-7-14-6-8-17-18(10-14)29-12-28-17/h3-11,13H,12H2,1-2H3,(H,22,24,25)
InChIKeyWXNXVKAPDLVZJW-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.30
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 74910231) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID74910231
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)C=Cc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H19N3O6S/c1-13(2)31(26,27)16-5-3-4-15(11-16)20-23-24-21(30-20)22-19(25)9-7-14-6-8-17-18(10-14)29-12-28-17/h3-11,13H,12H2,1-2H3,(H,22,24,25)
InChIKeyWXNXVKAPDLVZJW-UHFFFAOYSA-N
XLogP3.30
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962171
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-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962001
N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropanecarboxamide
CID 41227508
3-propan-2-ylsulfonyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227747
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
2,2-diphenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41227501
(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 41028248
2-(4-methylphenyl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41227799

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 74910231) is 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-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-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is CC(C)S(=O)(=O)c1cccc(-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-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is WXNXVKAPDLVZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-13(2)31(26,27)16-5-3-4-15(11-16)20-23-24-21(30-20)22-19(25)9-7-14-6-8-17-18(10-14)29-12-28-17/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-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 441.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 74910231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).