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

C25H27ClN4O4 — CID 43930195

IUPACethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)no3)C2)ccc1Cl
InChIInChI=1S/C25H27ClN4O4/c1-3-33-25(32)20-13-19(9-10-21(20)26)27-24(31)18-8-5-11-30(14-18)15-22-28-23(29-34-22)17-7-4-6-16(2)12-17/h4,6-7,9-10,12-13,18H,3,5,8,11,14-15H2,1-2H3,(H,27,31)
InChIKeyHBZXNAPNBJXUCA-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.73
Rot. Bonds7

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

ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 43930195) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID43930195
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Nameethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)no3)C2)ccc1Cl
InChIInChI=1S/C25H27ClN4O4/c1-3-33-25(32)20-13-19(9-10-21(20)26)27-24(31)18-8-5-11-30(14-18)15-22-28-23(29-34-22)17-7-4-6-16(2)12-17/h4,6-7,9-10,12-13,18H,3,5,8,11,14-15H2,1-2H3,(H,27,31)
InChIKeyHBZXNAPNBJXUCA-UHFFFAOYSA-N
XLogP4.73
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(3,4-dichlorophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930051
ethyl 2-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43929913
N-(4-acetamidophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930027
N-(4-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929907
N-(4-bromo-3-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929970
N-(3-chloro-2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929959
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43930060
ethyl 4-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933247
N-(3-acetamidophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934264
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43934749
butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43934263
N-(3,4-dichlorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate (CID 43930195) is ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)no3)C2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is HBZXNAPNBJXUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-3-33-25(32)20-13-19(9-10-21(20)26)27-24(31)18-8-5-11-30(14-18)15-22-28-23(29-34-22)17-7-4-6-16(2)12-17/h4,6-7,9-10,12-13,18H,3,5,8,11,14-15H2,1-2H3,(H,27,31).
What are the key properties of ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 482.97 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 43930195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).