[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

C17H24N4O4 — CID 99828512

IUPAC[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCC(C)(C)OCc1cc(C(=O)N2CCCCC[C@H]2c2ncon2)no1
InChIInChI=1S/C17H24N4O4/c1-17(2,3)23-10-12-9-13(19-25-12)16(22)21-8-6-4-5-7-14(21)15-18-11-24-20-15/h9,11,14H,4-8,10H2,1-3H3/t14-/m0/s1
InChIKeyUDWDKNHSBIKKPC-AWEZNQCLSA-N
MW348.40 g/mol
LogP3.13
Rot. Bonds4

About [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (PubChem CID 99828512) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
PubChem CID99828512
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCC(C)(C)OCc1cc(C(=O)N2CCCCC[C@H]2c2ncon2)no1
InChIInChI=1S/C17H24N4O4/c1-17(2,3)23-10-12-9-13(19-25-12)16(22)21-8-6-4-5-7-14(21)15-18-11-24-20-15/h9,11,14H,4-8,10H2,1-3H3/t14-/m0/s1
InChIKeyUDWDKNHSBIKKPC-AWEZNQCLSA-N
XLogP3.13
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (CID 99828512) is [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is CC(C)(C)OCc1cc(C(=O)N2CCCCC[C@H]2c2ncon2)no1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The InChIKey is UDWDKNHSBIKKPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-17(2,3)23-10-12-9-13(19-25-12)16(22)21-8-6-4-5-7-14(21)15-18-11-24-20-15/h9,11,14H,4-8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone has a molecular weight of 348.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 99828512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).