2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole

C12H21N3O — CID 84688684

IUPAC2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(CC2CCCCNC2)o1
InChIInChI=1S/C12H21N3O/c1-9(2)12-15-14-11(16-12)7-10-5-3-4-6-13-8-10/h9-10,13H,3-8H2,1-2H3
InChIKeyALJRMAPYYFCGBM-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.13
Rot. Bonds3

About 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole

2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 84688684) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID84688684
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(CC2CCCCNC2)o1
InChIInChI=1S/C12H21N3O/c1-9(2)12-15-14-11(16-12)7-10-5-3-4-6-13-8-10/h9-10,13H,3-8H2,1-2H3
InChIKeyALJRMAPYYFCGBM-UHFFFAOYSA-N
XLogP2.13
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 130703721
2-[(3S)-piperidin-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 96656863
2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole
CID 116995899
2-(1-bromopropyl)-5-(cycloheptylmethyl)-1,3,4-oxadiazole
CID 114457250
N-methyl-1-[2-(piperidin-3-ylmethyl)-1,3-oxazol-5-yl]ethanamine
CID 115086366
1-[3-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63221785
N-[1-[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 103166387
N-methyl-1-[3-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081192
(3S)-3-[(5-methylfuran-2-yl)methyl]piperidine
CID 130804196
5-ethyl-2-(piperidin-3-ylmethyl)-1,3-oxazole
CID 84665659
3-(2-methylpropyl)-azacyclododecane
CID 18705357
3-(2-methylpropyl)azecane
CID 91499893

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole (CID 84688684) is 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(CC2CCCCNC2)o1.
What is the InChIKey of 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is ALJRMAPYYFCGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)12-15-14-11(16-12)7-10-5-3-4-6-13-8-10/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole?
2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 223.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 84688684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).