[5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine

C13H18N4O2S — CID 116703734

IUPAC[5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine
SMILESCCOC(c1noc(-c2sc(CN)nc2C)n1)C1CC1
InChIInChI=1S/C13H18N4O2S/c1-3-18-10(8-4-5-8)12-16-13(19-17-12)11-7(2)15-9(6-14)20-11/h8,10H,3-6,14H2,1-2H3
InChIKeySLBMYHPEVHAVDM-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.45
Rot. Bonds6

About [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine

[5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine (PubChem CID 116703734) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine
PubChem CID116703734
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name[5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine
SMILESCCOC(c1noc(-c2sc(CN)nc2C)n1)C1CC1
InChIInChI=1S/C13H18N4O2S/c1-3-18-10(8-4-5-8)12-16-13(19-17-12)11-7(2)15-9(6-14)20-11/h8,10H,3-6,14H2,1-2H3
InChIKeySLBMYHPEVHAVDM-UHFFFAOYSA-N
XLogP2.45
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine (CID 116703734) is [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine is CCOC(c1noc(-c2sc(CN)nc2C)n1)C1CC1.
What is the InChIKey of [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is SLBMYHPEVHAVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-18-10(8-4-5-8)12-16-13(19-17-12)11-7(2)15-9(6-14)20-11/h8,10H,3-6,14H2,1-2H3.
What are the key properties of [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine?
[5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 294.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 116703734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).