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

C18H23N3O5 — CID 55563241

IUPAC(3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCCc1noc(COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C18H23N3O5/c1-5-7-14-20-15(26-21-14)11-24-16(22)12-8-6-9-13(10-12)19-17(23)25-18(2,3)4/h6,8-10H,5,7,11H2,1-4H3,(H,19,23)
InChIKeyVJQNQKGRROPDSY-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.73
Rot. Bonds6

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

(3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 55563241) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID55563241
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCCc1noc(COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C18H23N3O5/c1-5-7-14-20-15(26-21-14)11-24-16(22)12-8-6-9-13(10-12)19-17(23)25-18(2,3)4/h6,8-10H,5,7,11H2,1-4H3,(H,19,23)
InChIKeyVJQNQKGRROPDSY-UHFFFAOYSA-N
XLogP3.73
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520954
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-methylbenzoyl)amino]benzoate
CID 55533338
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647155
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
(5-methyl-1,2-oxazol-3-yl)methyl 3-(ethoxycarbonylamino)benzoate
CID 17418197
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804161
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 30599756

Frequently Asked Questions

What is the IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 55563241) is (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CCCc1noc(COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is VJQNQKGRROPDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-5-7-14-20-15(26-21-14)11-24-16(22)12-8-6-9-13(10-12)19-17(23)25-18(2,3)4/h6,8-10H,5,7,11H2,1-4H3,(H,19,23).
What are the key properties of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 55563241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).