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

C27H32N4O6 — CID 38150753

IUPACethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3nc(-c4ccc(OC)c(OC)c4)no3)CC2)c1
InChIInChI=1S/C27H32N4O6/c1-5-36-27(33)20-7-6-17(2)21(14-20)28-26(32)18-10-12-31(13-11-18)16-24-29-25(30-37-24)19-8-9-22(34-3)23(15-19)35-4/h6-9,14-15,18H,5,10-13,16H2,1-4H3,(H,28,32)
InChIKeyQKCKCKNJMMYEHR-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.09
Rot. Bonds9

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

ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate (PubChem CID 38150753) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate
PubChem CID38150753
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Nameethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3nc(-c4ccc(OC)c(OC)c4)no3)CC2)c1
InChIInChI=1S/C27H32N4O6/c1-5-36-27(33)20-7-6-17(2)21(14-20)28-26(32)18-10-12-31(13-11-18)16-24-29-25(30-37-24)19-8-9-22(34-3)23(15-19)35-4/h6-9,14-15,18H,5,10-13,16H2,1-4H3,(H,28,32)
InChIKeyQKCKCKNJMMYEHR-UHFFFAOYSA-N
XLogP4.09
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4-methylbenzoate
CID 43931218
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 20922898
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922851
N-(3,4-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922837
ethyl 4-[[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 38144800
N-(3-chloro-2-methylphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922943
methyl 4,5-dimethoxy-2-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38142313
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide
CID 20922868
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55994634
N-(2-methoxy-5-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139878
ethyl 4-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 40975774
methyl 3-[[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate
CID 38153691

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate (CID 38150753) is ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3nc(-c4ccc(OC)c(OC)c4)no3)CC2)c1.
What is the InChIKey of ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate?
The InChIKey is QKCKCKNJMMYEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-5-36-27(33)20-7-6-17(2)21(14-20)28-26(32)18-10-12-31(13-11-18)16-24-29-25(30-37-24)19-8-9-22(34-3)23(15-19)35-4/h6-9,14-15,18H,5,10-13,16H2,1-4H3,(H,28,32).
What are the key properties of ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate?
ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate has a molecular weight of 508.58 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 38150753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).