(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H21N3O5 — CID 8520954

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C21H21N3O5/c1-21(2,3)29-20(26)22-16-11-7-10-15(12-16)19(25)27-13-17-23-24-18(28-17)14-8-5-4-6-9-14/h4-12H,13H2,1-3H3,(H,22,26)
InChIKeyDUMLOBJVEXZKEN-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.44
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8520954) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8520954
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C21H21N3O5/c1-21(2,3)29-20(26)22-16-11-7-10-15(12-16)19(25)27-13-17-23-24-18(28-17)14-8-5-4-6-9-14/h4-12H,13H2,1-3H3,(H,22,26)
InChIKeyDUMLOBJVEXZKEN-UHFFFAOYSA-N
XLogP4.44
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
methyl N-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]carbamate
CID 71918805
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 55563241
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate
CID 47009513
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16558838
[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
CID 155968661
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204486
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753629
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
CID 8875963
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
ethyl N-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]phenyl]carbamate
CID 45017389

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8520954) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is DUMLOBJVEXZKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-21(2,3)29-20(26)22-16-11-7-10-15(12-16)19(25)27-13-17-23-24-18(28-17)14-8-5-4-6-9-14/h4-12H,13H2,1-3H3,(H,22,26).
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 395.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8520954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).