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

C19H22N6O — CID 91838471

IUPAC5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1cc(N2CCCN(Cc3nc(-c4cccnc4)no3)CC2)ccn1
InChIInChI=1S/C19H22N6O/c1-15-12-17(5-7-21-15)25-9-3-8-24(10-11-25)14-18-22-19(23-26-18)16-4-2-6-20-13-16/h2,4-7,12-13H,3,8-11,14H2,1H3
InChIKeySXDWVQCIFPRJPF-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.55
Rot. Bonds4

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

5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 91838471) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID91838471
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1cc(N2CCCN(Cc3nc(-c4cccnc4)no3)CC2)ccn1
InChIInChI=1S/C19H22N6O/c1-15-12-17(5-7-21-15)25-9-3-8-24(10-11-25)14-18-22-19(23-26-18)16-4-2-6-20-13-16/h2,4-7,12-13H,3,8-11,14H2,1H3
InChIKeySXDWVQCIFPRJPF-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 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 135106341
4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide
CID 78896377
3-pyridin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 51312105
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8592317
5-[[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 133310455
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 55477935
3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 42530638
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
azepan-1-yl-[1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 134011136
(4-methoxyphenyl)-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 78848111
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
1-morpholin-4-yl-2-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 55478105

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 91838471) is 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole is Cc1cc(N2CCCN(Cc3nc(-c4cccnc4)no3)CC2)ccn1.
What is the InChIKey of 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is SXDWVQCIFPRJPF-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)14-18-22-19(23-26-18)16-4-2-6-20-13-16/h2,4-7,12-13H,3,8-11,14H2,1H3.
What are the key properties of 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-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 5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 91838471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).