(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide

C21H20ClN3O2 — CID 12004934

IUPAC(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20ClN3O2/c1-15(2)25(20(26)13-8-16-6-4-3-5-7-16)14-19-23-21(24-27-19)17-9-11-18(22)12-10-17/h3-13,15H,14H2,1-2H3/b13-8+
InChIKeyJRYXXSNVAJXIRL-MDWZMJQESA-N
MW381.86 g/mol
LogP4.84
Rot. Bonds6

About (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide

(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide (PubChem CID 12004934) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide
PubChem CID12004934
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20ClN3O2/c1-15(2)25(20(26)13-8-16-6-4-3-5-7-16)14-19-23-21(24-27-19)17-9-11-18(22)12-10-17/h3-13,15H,14H2,1-2H3/b13-8+
InChIKeyJRYXXSNVAJXIRL-MDWZMJQESA-N
XLogP4.84
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide (CID 12004934) is (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide?
The InChIKey is JRYXXSNVAJXIRL-MDWZMJQESA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-15(2)25(20(26)13-8-16-6-4-3-5-7-16)14-19-23-21(24-27-19)17-9-11-18(22)12-10-17/h3-13,15H,14H2,1-2H3/b13-8+.
What are the key properties of (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide?
(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide has a molecular weight of 381.86 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 12004934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).