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

C36H38N4O5 — CID 67374822

IUPAC5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclopentyl-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(C2CCCC2)n1
InChIInChI=1S/C36H38N4O5/c1-4-37-35(41)32-31(34-38-36(45-40-34)26-17-11-12-18-26)33(44-39-32)28-19-27(23(2)3)29(42-21-24-13-7-5-8-14-24)20-30(28)43-22-25-15-9-6-10-16-25/h5-10,13-16,19-20,23,26H,4,11-12,17-18,21-22H2,1-3H3,(H,37,41)
InChIKeyJAWSBHCHSBYYDN-UHFFFAOYSA-N
MW606.72 g/mol
LogP8.08
Rot. Bonds12

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

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 67374822) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclopentyl-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-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID67374822
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Name5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclopentyl-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(C2CCCC2)n1
InChIInChI=1S/C36H38N4O5/c1-4-37-35(41)32-31(34-38-36(45-40-34)26-17-11-12-18-26)33(44-39-32)28-19-27(23(2)3)29(42-21-24-13-7-5-8-14-24)20-30(28)43-22-25-15-9-6-10-16-25/h5-10,13-16,19-20,23,26H,4,11-12,17-18,21-22H2,1-3H3,(H,37,41)
InChIKeyJAWSBHCHSBYYDN-UHFFFAOYSA-N
XLogP8.08
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 58.08
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-cyclopentyl-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-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide (CID 67374822) is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C2CCCC2)n1.
What is the InChIKey of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is JAWSBHCHSBYYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-4-37-35(41)32-31(34-38-36(45-40-34)26-17-11-12-18-26)33(44-39-32)28-19-27(23(2)3)29(42-21-24-13-7-5-8-14-24)20-30(28)43-22-25-15-9-6-10-16-25/h5-10,13-16,19-20,23,26H,4,11-12,17-18,21-22H2,1-3H3,(H,37,41).
What are the key properties of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide?
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 8.08, 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-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67374822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).