3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole

C25H28N6O2 — CID 171679787

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3ccc(CN4CCN(C)CC4)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H28N6O2/c1-18-15-31(17-26-18)22-9-8-21(14-23(22)32-3)24-27-25(33-28-24)20-6-4-19(5-7-20)16-30-12-10-29(2)11-13-30/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyHRSAKCALHSAFLN-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.65
Rot. Bonds6

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 171679787) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
PubChem CID171679787
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3ccc(CN4CCN(C)CC4)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H28N6O2/c1-18-15-31(17-26-18)22-9-8-21(14-23(22)32-3)24-27-25(33-28-24)20-6-4-19(5-7-20)16-30-12-10-29(2)11-13-30/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyHRSAKCALHSAFLN-UHFFFAOYSA-N
XLogP3.65
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole (CID 171679787) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is COc1cc(-c2noc(-c3ccc(CN4CCN(C)CC4)cc3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is HRSAKCALHSAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-18-15-31(17-26-18)22-9-8-21(14-23(22)32-3)24-27-25(33-28-24)20-6-4-19(5-7-20)16-30-12-10-29(2)11-13-30/h4-9,14-15,17H,10-13,16H2,1-3H3.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 444.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 171679787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).