ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate

C25H26N4O5 — CID 24738200

IUPACethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C25H26N4O5/c1-3-32-25(31)29-10-8-20(9-11-29)33-15-22(30)27-19-6-4-18(5-7-19)24-28-21-13-17(14-26)12-16(2)23(21)34-24/h4-7,12-13,20H,3,8-11,15H2,1-2H3,(H,27,30)
InChIKeyZOIJEKFAQWZUGQ-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.25
Rot. Bonds6

About ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate

ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (PubChem CID 24738200) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
PubChem CID24738200
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Nameethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C25H26N4O5/c1-3-32-25(31)29-10-8-20(9-11-29)33-15-22(30)27-19-6-4-18(5-7-19)24-28-21-13-17(14-26)12-16(2)23(21)34-24/h4-7,12-13,20H,3,8-11,15H2,1-2H3,(H,27,30)
InChIKeyZOIJEKFAQWZUGQ-UHFFFAOYSA-N
XLogP4.25
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate (CID 24738200) is ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
The InChIKey is ZOIJEKFAQWZUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-3-32-25(31)29-10-8-20(9-11-29)33-15-22(30)27-19-6-4-18(5-7-19)24-28-21-13-17(14-26)12-16(2)23(21)34-24/h4-7,12-13,20H,3,8-11,15H2,1-2H3,(H,27,30).
What are the key properties of ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate?
ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 24738200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).