5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C27H33N3O4 — CID 135517488

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)
InChIKeyFQKHRMZPORXQSR-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.28
Rot. Bonds7

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135517488) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID135517488
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)
InChIKeyFQKHRMZPORXQSR-UHFFFAOYSA-N
XLogP5.28
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 135517488) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is FQKHRMZPORXQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135517488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).