6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

C21H19Cl2N5O3 — CID 30971432

IUPAC6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Cl)ccc2n1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H19Cl2N5O3/c22-15-3-1-14(2-4-15)20-24-19(31-25-20)12-26-7-9-27(10-8-26)13-28-17-6-5-16(23)11-18(17)30-21(28)29/h1-6,11H,7-10,12-13H2
InChIKeyNBIZCFLZZTYQAA-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.73
Rot. Bonds5

About 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 30971432) has the molecular formula C21H19Cl2N5O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID30971432
Molecular FormulaC21H19Cl2N5O3
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Cl)ccc2n1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H19Cl2N5O3/c22-15-3-1-14(2-4-15)20-24-19(31-25-20)12-26-7-9-27(10-8-26)13-28-17-6-5-16(23)11-18(17)30-21(28)29/h1-6,11H,7-10,12-13H2
InChIKeyNBIZCFLZZTYQAA-UHFFFAOYSA-N
XLogP3.73
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-3-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 39008571
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 46964298
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666
3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 34526668
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 56539056
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55462296
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839913
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 30971432) is 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is O=c1oc2cc(Cl)ccc2n1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is NBIZCFLZZTYQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c22-15-3-1-14(2-4-15)20-24-19(31-25-20)12-26-7-9-27(10-8-26)13-28-17-6-5-16(23)11-18(17)30-21(28)29/h1-6,11H,7-10,12-13H2.
What are the key properties of 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 460.32 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 30971432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).