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

C20H19N3O4S — CID 74753355

IUPAC3-phenyl-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=Cc3ccccc3)o2)c1
InChIInChI=1S/C20H19N3O4S/c1-14(2)28(25,26)17-10-6-9-16(13-17)19-22-23-20(27-19)21-18(24)12-11-15-7-4-3-5-8-15/h3-14H,1-2H3,(H,21,23,24)
InChIKeyHBYSSRBFTJWVCW-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.57
Rot. Bonds6

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

3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 74753355) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID74753355
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name3-phenyl-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=Cc3ccccc3)o2)c1
InChIInChI=1S/C20H19N3O4S/c1-14(2)28(25,26)17-10-6-9-16(13-17)19-22-23-20(27-19)21-18(24)12-11-15-7-4-3-5-8-15/h3-14H,1-2H3,(H,21,23,24)
InChIKeyHBYSSRBFTJWVCW-UHFFFAOYSA-N
XLogP3.57
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2,2-diphenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41227501
(E)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 7578317
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 78756281
N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropanecarboxamide
CID 41227508
(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 41028248
N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]naphthalene-1-carboxamide
CID 41227527
3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962001
2-(4-methylphenyl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41227799
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 4282009
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 71962543

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 74753355) is 3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-phenyl-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=Cc3ccccc3)o2)c1.
What is the InChIKey of 3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is HBYSSRBFTJWVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-14(2)28(25,26)17-10-6-9-16(13-17)19-22-23-20(27-19)21-18(24)12-11-15-7-4-3-5-8-15/h3-14H,1-2H3,(H,21,23,24).
What are the key properties of 3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 397.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 74753355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).