5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide

C37H40N4O5 — CID 67375131

IUPAC5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1noc(C2CCCCC2)n1
InChIInChI=1S/C37H40N4O5/c1-4-38-36(42)33-32(35-39-37(46-41-35)27-18-12-7-13-19-27)34(45-40-33)29-20-28(24(2)3)30(43-22-25-14-8-5-9-15-25)21-31(29)44-23-26-16-10-6-11-17-26/h5-6,8-11,14-17,20-21,24,27H,4,7,12-13,18-19,22-23H2,1-3H3,(H,38,42)
InChIKeyNTANUVAEKUWUCN-UHFFFAOYSA-N
MW620.75 g/mol
LogP8.47
Rot. Bonds12

About 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 67375131) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID67375131
Molecular FormulaC37H40N4O5
Molecular Weight620.75 g/mol
Exact Mass620.30
IUPAC Name5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1noc(C2CCCCC2)n1
InChIInChI=1S/C37H40N4O5/c1-4-38-36(42)33-32(35-39-37(46-41-35)27-18-12-7-13-19-27)34(45-40-33)29-20-28(24(2)3)30(43-22-25-14-8-5-9-15-25)21-31(29)44-23-26-16-10-6-11-17-26/h5-6,8-11,14-17,20-21,24,27H,4,7,12-13,18-19,22-23H2,1-3H3,(H,38,42)
InChIKeyNTANUVAEKUWUCN-UHFFFAOYSA-N
XLogP8.47
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide (CID 67375131) is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1noc(C2CCCCC2)n1.
What is the InChIKey of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is NTANUVAEKUWUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-4-38-36(42)33-32(35-39-37(46-41-35)27-18-12-7-13-19-27)34(45-40-33)29-20-28(24(2)3)30(43-22-25-14-8-5-9-15-25)21-31(29)44-23-26-16-10-6-11-17-26/h5-6,8-11,14-17,20-21,24,27H,4,7,12-13,18-19,22-23H2,1-3H3,(H,38,42).
What are the key properties of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide?
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 620.75 g/mol, XLogP of 8.47, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67375131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).