N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide

C24H28N2O5 — CID 136980585

IUPACN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1onc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CO)cc1
InChIInChI=1S/C24H28N2O5/c1-5-14(4)23(30)25-24-21(16-8-6-15(12-27)7-9-16)22(26-31-24)18-10-17(13(2)3)19(28)11-20(18)29/h6-11,13-14,27-29H,5,12H2,1-4H3,(H,25,30)
InChIKeyHUSXTEODYUHDMM-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.02
Rot. Bonds7

About N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide

N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide (PubChem CID 136980585) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide
PubChem CID136980585
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC NameN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1onc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CO)cc1
InChIInChI=1S/C24H28N2O5/c1-5-14(4)23(30)25-24-21(16-8-6-15(12-27)7-9-16)22(26-31-24)18-10-17(13(2)3)19(28)11-20(18)29/h6-11,13-14,27-29H,5,12H2,1-4H3,(H,25,30)
InChIKeyHUSXTEODYUHDMM-UHFFFAOYSA-N
XLogP5.02
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide
CID 144602762
N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]cyclopropanecarboxamide;hydrochloride
CID 137169018
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one
CID 160685278
N-[4-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-[2-hydroxy-4-[(1S)-2-methylcyclopropyl]oxy-5-propan-2-ylphenyl]-1,2-oxazol-5-yl]cyclopropanecarboxamide
CID 144602750
N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
CID 136980582
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-methyl-4-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 178145982
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazol-3-yl]butan-1-one
CID 162126862
4-acetamido-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135895337
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-formylphenyl)-1,2-oxazole-3-carboxamide
CID 145426412
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(11-tricyclo[7.4.0.03,6]trideca-1(9),10,12-trienyl)-1,2-oxazole-5-carboxamide
CID 145125184
2,3-dihydroxybutanedioic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135910288

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide?
The IUPAC name of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide (CID 136980585) is N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide.
What is the SMILES notation for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide?
The canonical SMILES for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide is CCC(C)C(=O)Nc1onc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CO)cc1.
What is the InChIKey of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide?
The InChIKey is HUSXTEODYUHDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-5-14(4)23(30)25-24-21(16-8-6-15(12-27)7-9-16)22(26-31-24)18-10-17(13(2)3)19(28)11-20(18)29/h6-11,13-14,27-29H,5,12H2,1-4H3,(H,25,30).
What are the key properties of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide?
N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide has a molecular weight of 424.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide is sourced from PubChem (CID 136980585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).