ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate

C25H32ClN3O4 — CID 3239313

IUPACethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)C1
InChIInChI=1S/C25H32ClN3O4/c1-3-32-25(31)20-5-4-12-29(15-20)24(30)19-10-13-28(14-11-19)16-22-17(2)33-23(27-22)18-6-8-21(26)9-7-18/h6-9,19-20H,3-5,10-16H2,1-2H3
InChIKeyBMSUXEZSTGFSIZ-UHFFFAOYSA-N
MW474.00 g/mol
LogP4.32
Rot. Bonds6

About ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 3239313) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID3239313
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Nameethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)C1
InChIInChI=1S/C25H32ClN3O4/c1-3-32-25(31)20-5-4-12-29(15-20)24(30)19-10-13-28(14-11-19)16-22-17(2)33-23(27-22)18-6-8-21(26)9-7-18/h6-9,19-20H,3-5,10-16H2,1-2H3
InChIKeyBMSUXEZSTGFSIZ-UHFFFAOYSA-N
XLogP4.32
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate (CID 3239313) is ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)C1.
What is the InChIKey of ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is BMSUXEZSTGFSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-3-32-25(31)20-5-4-12-29(15-20)24(30)19-10-13-28(14-11-19)16-22-17(2)33-23(27-22)18-6-8-21(26)9-7-18/h6-9,19-20H,3-5,10-16H2,1-2H3.
What are the key properties of ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 474.00 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 3239313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).