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

C27H31N5O4 — CID 50780223

IUPACmethyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3ccc(-c4noc(C5CCCCC5)n4)cc3)CC2)cc1
InChIInChI=1S/C27H31N5O4/c1-35-26(33)21-7-11-22(12-8-21)28-27(34)32-17-15-31(16-18-32)23-13-9-19(10-14-23)24-29-25(36-30-24)20-5-3-2-4-6-20/h7-14,20H,2-6,15-18H2,1H3,(H,28,34)
InChIKeySTYRWBAXSZVETE-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.93
Rot. Bonds5

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

methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 50780223) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID50780223
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Namemethyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3ccc(-c4noc(C5CCCCC5)n4)cc3)CC2)cc1
InChIInChI=1S/C27H31N5O4/c1-35-26(33)21-7-11-22(12-8-21)28-27(34)32-17-15-31(16-18-32)23-13-9-19(10-14-23)24-29-25(36-30-24)20-5-3-2-4-6-20/h7-14,20H,2-6,15-18H2,1H3,(H,28,34)
InChIKeySTYRWBAXSZVETE-UHFFFAOYSA-N
XLogP4.93
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 46323958
methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 50780390
4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 50780460
4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46323974
(3R)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456358
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
N-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50769479
4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 50780218
(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 1456372
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 53041965
[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 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate (CID 50780223) is methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(c3ccc(-c4noc(C5CCCCC5)n4)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is STYRWBAXSZVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-35-26(33)21-7-11-22(12-8-21)28-27(34)32-17-15-31(16-18-32)23-13-9-19(10-14-23)24-29-25(36-30-24)20-5-3-2-4-6-20/h7-14,20H,2-6,15-18H2,1H3,(H,28,34).
What are the key properties of methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 489.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 50780223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).