2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide

C21H18Cl3N3O2 — CID 10072482

IUPAC2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILESO=C(Nc1cccc(-c2nc(-c3c(Cl)cccc3C3CCCC3)no2)c1)C(Cl)Cl
InChIInChI=1S/C21H18Cl3N3O2/c22-16-10-4-9-15(12-5-1-2-6-12)17(16)19-26-21(29-27-19)13-7-3-8-14(11-13)25-20(28)18(23)24/h3-4,7-12,18H,1-2,5-6H2,(H,25,28)
InChIKeyKAEBJEGPJARFAN-UHFFFAOYSA-N
MW450.75 g/mol
LogP6.46
Rot. Bonds5

About 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide

2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide (PubChem CID 10072482) has the molecular formula C21H18Cl3N3O2 and a molecular weight of 450.75 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
PubChem CID10072482
Molecular FormulaC21H18Cl3N3O2
Molecular Weight450.75 g/mol
Exact Mass449.05
IUPAC Name2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILESO=C(Nc1cccc(-c2nc(-c3c(Cl)cccc3C3CCCC3)no2)c1)C(Cl)Cl
InChIInChI=1S/C21H18Cl3N3O2/c22-16-10-4-9-15(12-5-1-2-6-12)17(16)19-26-21(29-27-19)13-7-3-8-14(11-13)25-20(28)18(23)24/h3-4,7-12,18H,1-2,5-6H2,(H,25,28)
InChIKeyKAEBJEGPJARFAN-UHFFFAOYSA-N
XLogP6.46
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide (CID 10072482) is 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide is O=C(Nc1cccc(-c2nc(-c3c(Cl)cccc3C3CCCC3)no2)c1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The InChIKey is KAEBJEGPJARFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O2/c22-16-10-4-9-15(12-5-1-2-6-12)17(16)19-26-21(29-27-19)13-7-3-8-14(11-13)25-20(28)18(23)24/h3-4,7-12,18H,1-2,5-6H2,(H,25,28).
What are the key properties of 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide has a molecular weight of 450.75 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-[3-(2-chloro-6-cyclopentylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 10072482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).