4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine

C14H25N3O2S — CID 116733365

IUPAC4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1c1nc(C(OCC)C(C)C)no1
InChIInChI=1S/C14H25N3O2S/c1-5-15-11-8-20-7-10(11)14-16-13(17-19-14)12(9(3)4)18-6-2/h9-12,15H,5-8H2,1-4H3
InChIKeyFHTKYBIBQFBWQC-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.61
Rot. Bonds7

About 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine

4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine (PubChem CID 116733365) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine.

Molecular Properties

Compound Name4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
PubChem CID116733365
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1c1nc(C(OCC)C(C)C)no1
InChIInChI=1S/C14H25N3O2S/c1-5-15-11-8-20-7-10(11)14-16-13(17-19-14)12(9(3)4)18-6-2/h9-12,15H,5-8H2,1-4H3
InChIKeyFHTKYBIBQFBWQC-UHFFFAOYSA-N
XLogP2.61
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83201404
4-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83200820
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-ethylthiolan-3-amine
CID 83201313
5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole
CID 116701144
N-ethyl-4-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 116809201
3-(1-ethoxy-2-methylpropyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 116703281
N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200739
N-ethyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxolan-3-amine
CID 66248052
4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 116781472
N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83192086
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83200984
N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201081

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine?
The IUPAC name of 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine (CID 116733365) is 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine.
What is the SMILES notation for 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine?
The canonical SMILES for 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine is CCNC1CSCC1c1nc(C(OCC)C(C)C)no1.
What is the InChIKey of 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine?
The InChIKey is FHTKYBIBQFBWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-5-15-11-8-20-7-10(11)14-16-13(17-19-14)12(9(3)4)18-6-2/h9-12,15H,5-8H2,1-4H3.
What are the key properties of 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine?
4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine has a molecular weight of 299.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine is sourced from PubChem (CID 116733365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).