[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone

C23H24N6O3 — CID 142573522

IUPAC[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone
SMILES[H]/N=C/c1ccc(-c2nc(N3CCN(C(=O)c4ccccc4)CC3)no2)cc1NC1COC1
InChIInChI=1S/C23H24N6O3/c24-13-18-7-6-17(12-20(18)25-19-14-31-15-19)21-26-23(27-32-21)29-10-8-28(9-11-29)22(30)16-4-2-1-3-5-16/h1-7,12-13,19,24-25H,8-11,14-15H2/b24-13+
InChIKeyWVMLGSWDNBGKPF-ZMOGYAJESA-N
MW432.48 g/mol
LogP2.51
Rot. Bonds6

About [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone

[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 142573522) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone
PubChem CID142573522
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone
SMILES[H]/N=C/c1ccc(-c2nc(N3CCN(C(=O)c4ccccc4)CC3)no2)cc1NC1COC1
InChIInChI=1S/C23H24N6O3/c24-13-18-7-6-17(12-20(18)25-19-14-31-15-19)21-26-23(27-32-21)29-10-8-28(9-11-29)22(30)16-4-2-1-3-5-16/h1-7,12-13,19,24-25H,8-11,14-15H2/b24-13+
InChIKeyWVMLGSWDNBGKPF-ZMOGYAJESA-N
XLogP2.51
TPSA107.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone (CID 142573522) is [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone is [H]/N=C/c1ccc(-c2nc(N3CCN(C(=O)c4ccccc4)CC3)no2)cc1NC1COC1.
What is the InChIKey of [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is WVMLGSWDNBGKPF-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H24N6O3/c24-13-18-7-6-17(12-20(18)25-19-14-31-15-19)21-26-23(27-32-21)29-10-8-28(9-11-29)22(30)16-4-2-1-3-5-16/h1-7,12-13,19,24-25H,8-11,14-15H2/b24-13+.
What are the key properties of [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone?
[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 432.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 142573522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).