methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate

C24H26N4O4 — CID 59619583

IUPACmethyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(CC(=O)c3nnc(Nc4ccncc4)o3)cc2)CC1
InChIInChI=1S/C24H26N4O4/c1-31-22(30)15-17-4-8-19(9-5-17)18-6-2-16(3-7-18)14-21(29)23-27-28-24(32-23)26-20-10-12-25-13-11-20/h2-3,6-7,10-13,17,19H,4-5,8-9,14-15H2,1H3,(H,25,26,28)
InChIKeyJZEJOBVOYIAUDM-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.47
Rot. Bonds8

About methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate (PubChem CID 59619583) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate
PubChem CID59619583
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Namemethyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(CC(=O)c3nnc(Nc4ccncc4)o3)cc2)CC1
InChIInChI=1S/C24H26N4O4/c1-31-22(30)15-17-4-8-19(9-5-17)18-6-2-16(3-7-18)14-21(29)23-27-28-24(32-23)26-20-10-12-25-13-11-20/h2-3,6-7,10-13,17,19H,4-5,8-9,14-15H2,1H3,(H,25,26,28)
InChIKeyJZEJOBVOYIAUDM-UHFFFAOYSA-N
XLogP4.47
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate (CID 59619583) is methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(CC(=O)c3nnc(Nc4ccncc4)o3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate?
The InChIKey is JZEJOBVOYIAUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-31-22(30)15-17-4-8-19(9-5-17)18-6-2-16(3-7-18)14-21(29)23-27-28-24(32-23)26-20-10-12-25-13-11-20/h2-3,6-7,10-13,17,19H,4-5,8-9,14-15H2,1H3,(H,25,26,28).
What are the key properties of methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate has a molecular weight of 434.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-oxo-2-[5-(pyridin-4-ylamino)-1,3,4-oxadiazol-2-yl]ethyl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 59619583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).