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

C24H24Cl2N4O4 — CID 43934749

IUPACethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c1
InChIInChI=1S/C24H24Cl2N4O4/c1-2-33-24(32)15-5-3-7-18(11-15)27-23(31)16-6-4-10-30(13-16)14-21-28-22(29-34-21)19-9-8-17(25)12-20(19)26/h3,5,7-9,11-12,16H,2,4,6,10,13-14H2,1H3,(H,27,31)
InChIKeyMDDVZRRNPOBTHG-UHFFFAOYSA-N
MW503.39 g/mol
LogP5.07
Rot. Bonds7

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

ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 43934749) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID43934749
Molecular FormulaC24H24Cl2N4O4
Molecular Weight503.39 g/mol
Exact Mass502.12
IUPAC Nameethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c1
InChIInChI=1S/C24H24Cl2N4O4/c1-2-33-24(32)15-5-3-7-18(11-15)27-23(31)16-6-4-10-30(13-16)14-21-28-22(29-34-21)19-9-8-17(25)12-20(19)26/h3,5,7-9,11-12,16H,2,4,6,10,13-14H2,1H3,(H,27,31)
InChIKeyMDDVZRRNPOBTHG-UHFFFAOYSA-N
XLogP5.07
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.07
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]benzoate with MolForge

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Related Compounds

ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 43934750
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43934880
ethyl 4-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933247
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43934529
ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43930195
N-(3-acetamidophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934264
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934663
ethyl 2-[[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933673
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43934579
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43934580
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934524
N-(3,4-dichlorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929627

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]benzoate?
The IUPAC name of ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate (CID 43934749) is ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c1.
What is the InChIKey of ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is MDDVZRRNPOBTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4/c1-2-33-24(32)15-5-3-7-18(11-15)27-23(31)16-6-4-10-30(13-16)14-21-28-22(29-34-21)19-9-8-17(25)12-20(19)26/h3,5,7-9,11-12,16H,2,4,6,10,13-14H2,1H3,(H,27,31).
What are the key properties of ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 503.39 g/mol, XLogP of 5.07, 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]benzoate is sourced from PubChem (CID 43934749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).