N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide

C28H27FN4O4 — CID 142932057

IUPACN-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(N=O)cc2O)c1-c1ccc(CN(C)CC)cc1
InChIInChI=1S/C28H27FN4O4/c1-4-30-28(35)26-25(19-8-6-17(7-9-19)16-33(3)5-2)27(37-32-26)22-14-21(23(31-36)15-24(22)34)18-10-12-20(29)13-11-18/h6-15,34H,4-5,16H2,1-3H3,(H,30,35)
InChIKeyLZOLHSUPARUCJL-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.12
Rot. Bonds9

About N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide

N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide (PubChem CID 142932057) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
PubChem CID142932057
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC NameN-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(N=O)cc2O)c1-c1ccc(CN(C)CC)cc1
InChIInChI=1S/C28H27FN4O4/c1-4-30-28(35)26-25(19-8-6-17(7-9-19)16-33(3)5-2)27(37-32-26)22-14-21(23(31-36)15-24(22)34)18-10-12-20(29)13-11-18/h6-15,34H,4-5,16H2,1-3H3,(H,30,35)
InChIKeyLZOLHSUPARUCJL-UHFFFAOYSA-N
XLogP6.12
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride
CID 159875545
4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135539099
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 136624721
N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide
CID 142932013
4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24773881
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135469123
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749946
N-ethyl-5-(4-hydroxy-2-nitroso-5-propan-2-ylphenyl)-4-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
CID 137255278
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide
CID 135858887
5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 135823107
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
N-ethyl-5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749950

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide (CID 142932057) is N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(N=O)cc2O)c1-c1ccc(CN(C)CC)cc1.
What is the InChIKey of N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LZOLHSUPARUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-4-30-28(35)26-25(19-8-6-17(7-9-19)16-33(3)5-2)27(37-32-26)22-14-21(23(31-36)15-24(22)34)18-10-12-20(29)13-11-18/h6-15,34H,4-5,16H2,1-3H3,(H,30,35).
What are the key properties of N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide?
N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 142932057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).