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

C25H26Cl2N4O4 — CID 43934750

IUPACethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c1C
InChIInChI=1S/C25H26Cl2N4O4/c1-3-34-25(33)18-7-4-8-21(15(18)2)28-24(32)16-6-5-11-31(13-16)14-22-29-23(30-35-22)19-10-9-17(26)12-20(19)27/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3,(H,28,32)
InChIKeyWLUGRZHEKWLCDD-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.38
Rot. Bonds7

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

ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate (PubChem CID 43934750) has the molecular formula C25H26Cl2N4O4 and a molecular weight of 517.41 g/mol. Its IUPAC name is ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
PubChem CID43934750
Molecular FormulaC25H26Cl2N4O4
Molecular Weight517.41 g/mol
Exact Mass516.13
IUPAC Nameethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c1C
InChIInChI=1S/C25H26Cl2N4O4/c1-3-34-25(33)18-7-4-8-21(15(18)2)28-24(32)16-6-5-11-31(13-16)14-22-29-23(30-35-22)19-10-9-17(26)12-20(19)27/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3,(H,28,32)
InChIKeyWLUGRZHEKWLCDD-UHFFFAOYSA-N
XLogP5.38
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933673
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43934749
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43934529
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 43934666
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 43933683
ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43929913
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934524
N-(4-bromo-2-fluorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934658
N-(3-chloro-2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929959
ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43930195
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43934718
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934663

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate (CID 43934750) is ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c1C.
What is the InChIKey of ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate?
The InChIKey is WLUGRZHEKWLCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4/c1-3-34-25(33)18-7-4-8-21(15(18)2)28-24(32)16-6-5-11-31(13-16)14-22-29-23(30-35-22)19-10-9-17(26)12-20(19)27/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3,(H,28,32).
What are the key properties of ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate?
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate has a molecular weight of 517.41 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 43934750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).