4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one

C32H41N5O5 — CID 158351821

IUPAC4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(Cc2noc(=O)n2CC2CCCCC2)cc1.O=c1onc(Cc2ccncc2)n1CC1CCCCC1
InChIInChI=1S/C17H22N2O3.C15H19N3O2/c1-21-15-9-7-13(8-10-15)11-16-18-22-17(20)19(16)12-14-5-3-2-4-6-14;19-15-18(11-13-4-2-1-3-5-13)14(17-20-15)10-12-6-8-16-9-7-12/h7-10,14H,2-6,11-12H2,1H3;6-9,13H,1-5,10-11H2
InChIKeyGSKHOFZRTRZRSB-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.42
Rot. Bonds9

About 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one

4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one (PubChem CID 158351821) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one
PubChem CID158351821
Molecular FormulaC32H41N5O5
Molecular Weight575.71 g/mol
Exact Mass575.31
IUPAC Name4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(Cc2noc(=O)n2CC2CCCCC2)cc1.O=c1onc(Cc2ccncc2)n1CC1CCCCC1
InChIInChI=1S/C17H22N2O3.C15H19N3O2/c1-21-15-9-7-13(8-10-15)11-16-18-22-17(20)19(16)12-14-5-3-2-4-6-14;19-15-18(11-13-4-2-1-3-5-13)14(17-20-15)10-12-6-8-16-9-7-12/h7-10,14H,2-6,11-12H2,1H3;6-9,13H,1-5,10-11H2
InChIKeyGSKHOFZRTRZRSB-UHFFFAOYSA-N
XLogP5.42
TPSA118.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one (CID 158351821) is 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one is COc1ccc(Cc2noc(=O)n2CC2CCCCC2)cc1.O=c1onc(Cc2ccncc2)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is GSKHOFZRTRZRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.C15H19N3O2/c1-21-15-9-7-13(8-10-15)11-16-18-22-17(20)19(16)12-14-5-3-2-4-6-14;19-15-18(11-13-4-2-1-3-5-13)14(17-20-15)10-12-6-8-16-9-7-12/h7-10,14H,2-6,11-12H2,1H3;6-9,13H,1-5,10-11H2.
What are the key properties of 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one?
4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 575.71 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 158351821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).