N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

C20H18ClN3O3 — CID 103599760

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
SMILESCC1CC1c1ccc(C=CC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)o1
InChIInChI=1S/C20H18ClN3O3/c1-12-10-16(12)17-8-6-15(26-17)7-9-18(25)22-11-19-23-20(24-27-19)13-2-4-14(21)5-3-13/h2-9,12,16H,10-11H2,1H3,(H,22,25)
InChIKeyVJBUIZKFKKLBOQ-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.44
Rot. Bonds6

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (PubChem CID 103599760) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
PubChem CID103599760
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
SMILESCC1CC1c1ccc(C=CC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)o1
InChIInChI=1S/C20H18ClN3O3/c1-12-10-16(12)17-8-6-15(26-17)7-9-18(25)22-11-19-23-20(24-27-19)13-2-4-14(21)5-3-13/h2-9,12,16H,10-11H2,1H3,(H,22,25)
InChIKeyVJBUIZKFKKLBOQ-UHFFFAOYSA-N
XLogP4.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-cyclohexylacetamide
CID 2989974
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
(E)-N-[(2-methoxyphenyl)methyl]-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 27017551
2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102558437
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
2-(4-chlorophenyl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 86958001
cis-(1R,2S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131462
2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 63346525
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]naphthalene-2-carboxamide
CID 8836688
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (CID 103599760) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is CC1CC1c1ccc(C=CC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)o1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The InChIKey is VJBUIZKFKKLBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-10-16(12)17-8-6-15(26-17)7-9-18(25)22-11-19-23-20(24-27-19)13-2-4-14(21)5-3-13/h2-9,12,16H,10-11H2,1H3,(H,22,25).
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide has a molecular weight of 383.84 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 103599760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).