[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride

C20H29Cl2N5O2 — CID 119857090

IUPAC[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)C2CCCNC2)CC1.Cl.Cl
InChIInChI=1S/C20H27N5O2.2ClH/c1-15(19-22-18(23-27-19)16-6-3-2-4-7-16)24-10-12-25(13-11-24)20(26)17-8-5-9-21-14-17;;/h2-4,6-7,15,17,21H,5,8-14H2,1H3;2*1H
InChIKeyPODWVNYAKIXTII-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.79
Rot. Bonds4

About [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride

[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride (PubChem CID 119857090) has the molecular formula C20H29Cl2N5O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
PubChem CID119857090
Molecular FormulaC20H29Cl2N5O2
Molecular Weight442.39 g/mol
Exact Mass441.17
IUPAC Name[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)C2CCCNC2)CC1.Cl.Cl
InChIInChI=1S/C20H27N5O2.2ClH/c1-15(19-22-18(23-27-19)16-6-3-2-4-7-16)24-10-12-25(13-11-24)20(26)17-8-5-9-21-14-17;;/h2-4,6-7,15,17,21H,5,8-14H2,1H3;2*1H
InChIKeyPODWVNYAKIXTII-UHFFFAOYSA-N
XLogP2.79
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The IUPAC name of [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride (CID 119857090) is [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride is CC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)C2CCCNC2)CC1.Cl.Cl.
What is the InChIKey of [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The InChIKey is PODWVNYAKIXTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.2ClH/c1-15(19-22-18(23-27-19)16-6-3-2-4-7-16)24-10-12-25(13-11-24)20(26)17-8-5-9-21-14-17;;/h2-4,6-7,15,17,21H,5,8-14H2,1H3;2*1H.
What are the key properties of [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119857090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).