[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate

C18H21N3O4 — CID 8999432

IUPAC[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-c2nnco2)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C18H21N3O4/c1-13(17(22)21-10-4-2-3-5-11-21)25-18(23)15-8-6-14(7-9-15)16-20-19-12-24-16/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m1/s1
InChIKeyUIUJGSBYVQXVHJ-CYBMUJFWSA-N
MW343.38 g/mol
LogP2.68
Rot. Bonds4

About [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 8999432) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
PubChem CID8999432
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-c2nnco2)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C18H21N3O4/c1-13(17(22)21-10-4-2-3-5-11-21)25-18(23)15-8-6-14(7-9-15)16-20-19-12-24-16/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m1/s1
InChIKeyUIUJGSBYVQXVHJ-CYBMUJFWSA-N
XLogP2.68
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate with MolForge

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Related Compounds

(2R)-1-(azepan-1-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one
CID 40844528
azepan-1-yl-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 8869673
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8925511
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999438
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 8977625
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999397
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500751
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343129
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999415
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8950145
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate (CID 8999432) is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate is C[C@@H](OC(=O)c1ccc(-c2nnco2)cc1)C(=O)N1CCCCCC1.
What is the InChIKey of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is UIUJGSBYVQXVHJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13(17(22)21-10-4-2-3-5-11-21)25-18(23)15-8-6-14(7-9-15)16-20-19-12-24-16/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 343.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 8999432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).