N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide

C22H21N3O4 — CID 171136426

IUPACN-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide
SMILESCC(C)C(NC(=O)C=Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H21N3O4/c1-14(2)20(23-19(26)11-8-15-6-4-3-5-7-15)22-24-21(25-29-22)16-9-10-17-18(12-16)28-13-27-17/h3-12,14,20H,13H2,1-2H3,(H,23,26)
InChIKeyKMBMEJPENYQMKI-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.99
Rot. Bonds6

About N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide

N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide (PubChem CID 171136426) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide
PubChem CID171136426
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide
SMILESCC(C)C(NC(=O)C=Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C22H21N3O4/c1-14(2)20(23-19(26)11-8-15-6-4-3-5-7-15)22-24-21(25-29-22)16-9-10-17-18(12-16)28-13-27-17/h3-12,14,20H,13H2,1-2H3,(H,23,26)
InChIKeyKMBMEJPENYQMKI-UHFFFAOYSA-N
XLogP3.99
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.99
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

(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 97413880
(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
CID 98370304
N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]furan-2-carboxamide
CID 91635492
1-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]pyrazole-4-carboxamide
CID 95156422
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
(E)-3-phenyl-N-[(1R)-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
CID 97413863
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 52507006
5-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 95164209
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
(E)-N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 97413897

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide (CID 171136426) is N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide is CC(C)C(NC(=O)C=Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide?
The InChIKey is KMBMEJPENYQMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14(2)20(23-19(26)11-8-15-6-4-3-5-7-15)22-24-21(25-29-22)16-9-10-17-18(12-16)28-13-27-17/h3-12,14,20H,13H2,1-2H3,(H,23,26).
What are the key properties of N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide?
N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide has a molecular weight of 391.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171136426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).