2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine

C12H16N4O2S — CID 116701367

IUPAC2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
SMILESCOC1(c2noc(-c3csc(CCN)n3)n2)CCC1
InChIInChI=1S/C12H16N4O2S/c1-17-12(4-2-5-12)11-15-10(18-16-11)8-7-19-9(14-8)3-6-13/h7H,2-6,13H2,1H3
InChIKeyPCWRQBYBLFEWDM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.72
Rot. Bonds5

About 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine

2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine (PubChem CID 116701367) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
PubChem CID116701367
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
SMILESCOC1(c2noc(-c3csc(CCN)n3)n2)CCC1
InChIInChI=1S/C12H16N4O2S/c1-17-12(4-2-5-12)11-15-10(18-16-11)8-7-19-9(14-8)3-6-13/h7H,2-6,13H2,1H3
InChIKeyPCWRQBYBLFEWDM-UHFFFAOYSA-N
XLogP1.72
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine (CID 116701367) is 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine is COC1(c2noc(-c3csc(CCN)n3)n2)CCC1.
What is the InChIKey of 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The InChIKey is PCWRQBYBLFEWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-17-12(4-2-5-12)11-15-10(18-16-11)8-7-19-9(14-8)3-6-13/h7H,2-6,13H2,1H3.
What are the key properties of 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine has a molecular weight of 280.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 116701367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).