methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate

C25H27N5O4 — CID 46323958

IUPACmethyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(-c3noc(C4CCC4)n3)cc2)CC1
InChIInChI=1S/C25H27N5O4/c1-33-24(31)20-7-2-3-8-21(20)26-25(32)30-15-13-29(14-16-30)19-11-9-17(10-12-19)22-27-23(34-28-22)18-5-4-6-18/h2-3,7-12,18H,4-6,13-16H2,1H3,(H,26,32)
InChIKeyXOQIFNDDIRPONI-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.14
Rot. Bonds5

About methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 46323958) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID46323958
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Namemethyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(-c3noc(C4CCC4)n3)cc2)CC1
InChIInChI=1S/C25H27N5O4/c1-33-24(31)20-7-2-3-8-21(20)26-25(32)30-15-13-29(14-16-30)19-11-9-17(10-12-19)22-27-23(34-28-22)18-5-4-6-18/h2-3,7-12,18H,4-6,13-16H2,1H3,(H,26,32)
InChIKeyXOQIFNDDIRPONI-UHFFFAOYSA-N
XLogP4.14
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]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

methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 50780223
4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46323974
4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 50780218
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 50780460
4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 4569000
[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 53041965
4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 50780340
N-(2-ethylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 42760971
(3-bromophenyl)-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]methanone
CID 53041970
N-(2-bromophenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760920
[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 53033594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate (CID 46323958) is methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(-c3noc(C4CCC4)n3)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is XOQIFNDDIRPONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-33-24(31)20-7-2-3-8-21(20)26-25(32)30-15-13-29(14-16-30)19-11-9-17(10-12-19)22-27-23(34-28-22)18-5-4-6-18/h2-3,7-12,18H,4-6,13-16H2,1H3,(H,26,32).
What are the key properties of methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 461.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 46323958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).