3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole

C12H22N4O — CID 106409016

IUPAC3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCC(C)C1CN(CCc2ncon2)CCCN1
InChIInChI=1S/C12H22N4O/c1-10(2)11-8-16(6-3-5-13-11)7-4-12-14-9-17-15-12/h9-11,13H,3-8H2,1-2H3
InChIKeyUPOZJGFYCGAWJH-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.93
Rot. Bonds4

About 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole

3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 106409016) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID106409016
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCC(C)C1CN(CCc2ncon2)CCCN1
InChIInChI=1S/C12H22N4O/c1-10(2)11-8-16(6-3-5-13-11)7-4-12-14-9-17-15-12/h9-11,13H,3-8H2,1-2H3
InChIKeyUPOZJGFYCGAWJH-UHFFFAOYSA-N
XLogP0.93
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole (CID 106409016) is 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole is CC(C)C1CN(CCc2ncon2)CCCN1.
What is the InChIKey of 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is UPOZJGFYCGAWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-10(2)11-8-16(6-3-5-13-11)7-4-12-14-9-17-15-12/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 238.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106409016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).