(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate

C22H17N3O5 — CID 9319558

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(-c3ccccc3)no2)cc1NC(=O)c1ccco1
InChIInChI=1S/C22H17N3O5/c1-14-9-10-16(12-17(14)23-21(26)18-8-5-11-28-18)22(27)29-13-19-24-20(25-30-19)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,23,26)
InChIKeyMKAIOMFMYDZVPE-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.25
Rot. Bonds6

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 9319558) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID9319558
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(-c3ccccc3)no2)cc1NC(=O)c1ccco1
InChIInChI=1S/C22H17N3O5/c1-14-9-10-16(12-17(14)23-21(26)18-8-5-11-28-18)22(27)29-13-19-24-20(25-30-19)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,23,26)
InChIKeyMKAIOMFMYDZVPE-UHFFFAOYSA-N
XLogP4.25
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 29470170
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 46605884
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
CID 8909683
N-[5-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 53057012
(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319547
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100758330
(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9318976
(4-tert-butylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7846624
[(Z)-3-phenylprop-2-enyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 97423646
(2-chloro-4-fluorophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534278
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 9319558) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCc2nc(-c3ccccc3)no2)cc1NC(=O)c1ccco1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is MKAIOMFMYDZVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-14-9-10-16(12-17(14)23-21(26)18-8-5-11-28-18)22(27)29-13-19-24-20(25-30-19)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,23,26).
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 403.39 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 9319558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).