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

C21H25N5O — CID 71906424

IUPAC2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccccc1Cc1nnc(CN2CCN(Cc3cccnc3)CC2)o1
InChIInChI=1S/C21H25N5O/c1-17-5-2-3-7-19(17)13-20-23-24-21(27-20)16-26-11-9-25(10-12-26)15-18-6-4-8-22-14-18/h2-8,14H,9-13,15-16H2,1H3
InChIKeyBTYOSKAHBFYULT-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.68
Rot. Bonds6

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

2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 71906424) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID71906424
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccccc1Cc1nnc(CN2CCN(Cc3cccnc3)CC2)o1
InChIInChI=1S/C21H25N5O/c1-17-5-2-3-7-19(17)13-20-23-24-21(27-20)16-26-11-9-25(10-12-26)15-18-6-4-8-22-14-18/h2-8,14H,9-13,15-16H2,1H3
InChIKeyBTYOSKAHBFYULT-UHFFFAOYSA-N
XLogP2.68
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
2-benzyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110653301
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
N-propan-2-yl-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]pyrimidin-2-amine
CID 77096467
1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 78845508
3-[[4-(2-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 56892936
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293452
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
2-(4-chlorophenyl)-5-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 9256962
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
N-(2,3-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149203

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 71906424) is 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is Cc1ccccc1Cc1nnc(CN2CCN(Cc3cccnc3)CC2)o1.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is BTYOSKAHBFYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-17-5-2-3-7-19(17)13-20-23-24-21(27-20)16-26-11-9-25(10-12-26)15-18-6-4-8-22-14-18/h2-8,14H,9-13,15-16H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 363.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71906424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).