3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole

C23H25N7O — CID 118326938

IUPAC3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cn(C)c(Cc4ccnc(N5CCNCC5)c4)n3)n2)cc1
InChIInChI=1S/C23H25N7O/c1-16-3-5-18(6-4-16)22-27-23(31-28-22)19-15-29(2)21(26-19)14-17-7-8-25-20(13-17)30-11-9-24-10-12-30/h3-8,13,15,24H,9-12,14H2,1-2H3
InChIKeyCBLFNSCOECXZOM-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.84
Rot. Bonds5

About 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole

3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole (PubChem CID 118326938) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole
PubChem CID118326938
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cn(C)c(Cc4ccnc(N5CCNCC5)c4)n3)n2)cc1
InChIInChI=1S/C23H25N7O/c1-16-3-5-18(6-4-16)22-27-23(31-28-22)19-15-29(2)21(26-19)14-17-7-8-25-20(13-17)30-11-9-24-10-12-30/h3-8,13,15,24H,9-12,14H2,1-2H3
InChIKeyCBLFNSCOECXZOM-UHFFFAOYSA-N
XLogP2.84
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole (CID 118326938) is 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3cn(C)c(Cc4ccnc(N5CCNCC5)c4)n3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is CBLFNSCOECXZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-16-3-5-18(6-4-16)22-27-23(31-28-22)19-15-29(2)21(26-19)14-17-7-8-25-20(13-17)30-11-9-24-10-12-30/h3-8,13,15,24H,9-12,14H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 415.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[1-methyl-2-[(2-piperazin-1-yl-4-pyridinyl)methyl]imidazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118326938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).