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

C18H27N5O — CID 154748054

IUPAC5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)c1nc(CN2CCCN(CCc3ccccn3)CC2)no1
InChIInChI=1S/C18H27N5O/c1-15(2)18-20-17(21-24-18)14-23-10-5-9-22(12-13-23)11-7-16-6-3-4-8-19-16/h3-4,6,8,15H,5,7,9-14H2,1-2H3
InChIKeyBKVXCNLFVRHCOY-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.34
Rot. Bonds6

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

5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 154748054) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID154748054
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)c1nc(CN2CCCN(CCc3ccccn3)CC2)no1
InChIInChI=1S/C18H27N5O/c1-15(2)18-20-17(21-24-18)14-23-10-5-9-22(12-13-23)11-7-16-6-3-4-8-19-16/h3-4,6,8,15H,5,7,9-14H2,1-2H3
InChIKeyBKVXCNLFVRHCOY-UHFFFAOYSA-N
XLogP2.34
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-methyl-5-[(1R)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95288523
3-(2-methylpropyl)-5-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 134018585
3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 138808537
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 55057978
1-(2-pyridin-2-ylethyl)-1,4-diazepane
CID 8022497
N-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]benzenesulfonamide
CID 86829417
N-methyl-1-[3-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081238
4-methyl-1-(2-pyridin-2-ylethyl)piperidin-4-ol
CID 80702351
[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909578
3-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-ol
CID 113343938
3-cyclopropyl-5-[(1S)-1-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95278685
1-propan-2-yloxy-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 56723815

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 154748054) is 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is CC(C)c1nc(CN2CCCN(CCc3ccccn3)CC2)no1.
What is the InChIKey of 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BKVXCNLFVRHCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15(2)18-20-17(21-24-18)14-23-10-5-9-22(12-13-23)11-7-16-6-3-4-8-19-16/h3-4,6,8,15H,5,7,9-14H2,1-2H3.
What are the key properties of 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 329.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-[[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 154748054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).