(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride

C17H22Cl3N5O2 — CID 119839913

IUPAC(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)CC1
InChIInChI=1S/C17H20ClN5O2.2ClH/c18-13-3-1-12(2-4-13)15-20-14(25-21-15)11-22-7-9-23(10-8-22)16(24)17(19)5-6-17;;/h1-4H,5-11,19H2;2*1H
InChIKeyKXOJEHVZSVNLFI-UHFFFAOYSA-N
MW434.76 g/mol
LogP2.37
Rot. Bonds4

About (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride

(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119839913) has the molecular formula C17H22Cl3N5O2 and a molecular weight of 434.76 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119839913
Molecular FormulaC17H22Cl3N5O2
Molecular Weight434.76 g/mol
Exact Mass433.08
IUPAC Name(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)CC1
InChIInChI=1S/C17H20ClN5O2.2ClH/c18-13-3-1-12(2-4-13)15-20-14(25-21-15)11-22-7-9-23(10-8-22)16(24)17(19)5-6-17;;/h1-4H,5-11,19H2;2*1H
InChIKeyKXOJEHVZSVNLFI-UHFFFAOYSA-N
XLogP2.37
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-aminocyclopentyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839925
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 127808808
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 34526668
(1-aminocyclopentyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839827
3-(4-chlorophenoxy)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 55704457
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 53148666
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride (CID 119839913) is (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.NC1(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)CC1.
What is the InChIKey of (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is KXOJEHVZSVNLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2.2ClH/c18-13-3-1-12(2-4-13)15-20-14(25-21-15)11-22-7-9-23(10-8-22)16(24)17(19)5-6-17;;/h1-4H,5-11,19H2;2*1H.
What are the key properties of (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride?
(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 434.76 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119839913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).