5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C28H35N3O4 — CID 135545849

IUPAC5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)
InChIKeyCOBVQNNJVURGON-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.45
Rot. Bonds6

About 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135545849) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID135545849
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)
InChIKeyCOBVQNNJVURGON-UHFFFAOYSA-N
XLogP5.45
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 135545849) is 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is COBVQNNJVURGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34).
What are the key properties of 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135545849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).