2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole

C19H22N6O — CID 135106341

IUPAC2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESCc1cc(N2CCCN(Cc3nnc(-c4cccnc4)o3)CC2)ccn1
InChIInChI=1S/C19H22N6O/c1-15-12-17(5-7-21-15)25-9-3-8-24(10-11-25)14-18-22-23-19(26-18)16-4-2-6-20-13-16/h2,4-7,12-13H,3,8-11,14H2,1H3
InChIKeyBZSDDWQGYCYBJY-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.55
Rot. Bonds4

About 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole

2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 135106341) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID135106341
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESCc1cc(N2CCCN(Cc3nnc(-c4cccnc4)o3)CC2)ccn1
InChIInChI=1S/C19H22N6O/c1-15-12-17(5-7-21-15)25-9-3-8-24(10-11-25)14-18-22-23-19(26-18)16-4-2-6-20-13-16/h2,4-7,12-13H,3,8-11,14H2,1H3
InChIKeyBZSDDWQGYCYBJY-UHFFFAOYSA-N
XLogP2.55
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole with MolForge

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Related Compounds

5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 91838471
2-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 172671471
2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 4824709
2-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 124751627
1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 77098242
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 56886461
2-(4-methoxyphenyl)-5-[(4-pyridazin-3-yl-1,4-diazepan-1-yl)methyl]-1,3,4-oxadiazole
CID 86894398
2-(3-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432336
1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane
CID 56893832
2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 52673758
1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 99927335
1-(2-methyl-4-pyridinyl)-4-(1,3,5-triazin-2-yl)-1,4-diazepane
CID 91782484

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 135106341) is 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole is Cc1cc(N2CCCN(Cc3nnc(-c4cccnc4)o3)CC2)ccn1.
What is the InChIKey of 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is BZSDDWQGYCYBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-15-12-17(5-7-21-15)25-9-3-8-24(10-11-25)14-18-22-23-19(26-18)16-4-2-6-20-13-16/h2,4-7,12-13H,3,8-11,14H2,1H3.
What are the key properties of 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 350.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 135106341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).