(2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine

C13H21N5O2 — CID 125439377

IUPAC(2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine
SMILESCOCc1noc(CN[C@@H](C)CCn2ccnc2C)n1
InChIInChI=1S/C13H21N5O2/c1-10(4-6-18-7-5-14-11(18)2)15-8-13-16-12(9-19-3)17-20-13/h5,7,10,15H,4,6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyUNJXITBVZKHDPM-JTQLQIEISA-N
MW279.34 g/mol
LogP1.29
Rot. Bonds8

About (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine

(2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine (PubChem CID 125439377) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine
PubChem CID125439377
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine
SMILESCOCc1noc(CN[C@@H](C)CCn2ccnc2C)n1
InChIInChI=1S/C13H21N5O2/c1-10(4-6-18-7-5-14-11(18)2)15-8-13-16-12(9-19-3)17-20-13/h5,7,10,15H,4,6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyUNJXITBVZKHDPM-JTQLQIEISA-N
XLogP1.29
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine?
The IUPAC name of (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine (CID 125439377) is (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine.
What is the SMILES notation for (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine?
The canonical SMILES for (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine is COCc1noc(CN[C@@H](C)CCn2ccnc2C)n1.
What is the InChIKey of (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine?
The InChIKey is UNJXITBVZKHDPM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N5O2/c1-10(4-6-18-7-5-14-11(18)2)15-8-13-16-12(9-19-3)17-20-13/h5,7,10,15H,4,6,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine?
(2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine has a molecular weight of 279.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylimidazol-1-yl)butan-2-amine is sourced from PubChem (CID 125439377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).