ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate

C29H36N4O4 — CID 38144800

IUPACethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)CC2)c(C)c1
InChIInChI=1S/C29H36N4O4/c1-6-36-28(35)22-9-12-24(19(2)17-22)30-27(34)21-13-15-33(16-14-21)18-25-31-26(32-37-25)20-7-10-23(11-8-20)29(3,4)5/h7-12,17,21H,6,13-16,18H2,1-5H3,(H,30,34)
InChIKeyQTGPDTVYZIHZHH-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.37
Rot. Bonds7

About ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate

ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate (PubChem CID 38144800) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
PubChem CID38144800
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nameethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)CC2)c(C)c1
InChIInChI=1S/C29H36N4O4/c1-6-36-28(35)22-9-12-24(19(2)17-22)30-27(34)21-13-15-33(16-14-21)18-25-31-26(32-37-25)20-7-10-23(11-8-20)29(3,4)5/h7-12,17,21H,6,13-16,18H2,1-5H3,(H,30,34)
InChIKeyQTGPDTVYZIHZHH-UHFFFAOYSA-N
XLogP5.37
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate
CID 38150753
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38143669
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 38144326
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(5-chloro-2-methoxyphenyl)piperidine-4-carboxamide
CID 38143972
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 38144361
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43927036
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 38143900
ethyl 4-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38145954
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 38144044
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 38144131
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-4-carboxamide
CID 38145370
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(cyclohexylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43927026

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate (CID 38144800) is ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)CC2)c(C)c1.
What is the InChIKey of ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The InChIKey is QTGPDTVYZIHZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-6-36-28(35)22-9-12-24(19(2)17-22)30-27(34)21-13-15-33(16-14-21)18-25-31-26(32-37-25)20-7-10-23(11-8-20)29(3,4)5/h7-12,17,21H,6,13-16,18H2,1-5H3,(H,30,34).
What are the key properties of ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate has a molecular weight of 504.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 38144800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).