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

C12H20N4O — CID 114185214

IUPAC3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
SMILESc1nc(CCN2CCCNC(C3CC3)C2)no1
InChIInChI=1S/C12H20N4O/c1-5-13-11(10-2-3-10)8-16(6-1)7-4-12-14-9-17-15-12/h9-11,13H,1-8H2
InChIKeyKCGZGIWHSKNTCC-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.69
Rot. Bonds4

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

3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 114185214) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID114185214
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
SMILESc1nc(CCN2CCCNC(C3CC3)C2)no1
InChIInChI=1S/C12H20N4O/c1-5-13-11(10-2-3-10)8-16(6-1)7-4-12-14-9-17-15-12/h9-11,13H,1-8H2
InChIKeyKCGZGIWHSKNTCC-UHFFFAOYSA-N
XLogP0.69
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole (CID 114185214) is 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole is c1nc(CCN2CCCNC(C3CC3)C2)no1.
What is the InChIKey of 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is KCGZGIWHSKNTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-5-13-11(10-2-3-10)8-16(6-1)7-4-12-14-9-17-15-12/h9-11,13H,1-8H2.
What are the key properties of 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 236.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyclopropyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 114185214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).