2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide

C28H28N6O4 — CID 173059303

IUPAC2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCC(=O)c1nc(-c2ccc(CC(c3noc(C)n3)c3c(C(N)=O)ccc(OC(C)C)c3C#N)cc2)cn1C
InChIInChI=1S/C28H28N6O4/c1-15(2)37-24-11-10-20(26(30)36)25(22(24)13-29)21(27-31-17(4)38-33-27)12-18-6-8-19(9-7-18)23-14-34(5)28(32-23)16(3)35/h6-11,14-15,21H,12H2,1-5H3,(H2,30,36)
InChIKeyUJFHZOQSRLZBNB-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.11
Rot. Bonds9

About 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide

2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide (PubChem CID 173059303) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide
PubChem CID173059303
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Name2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCC(=O)c1nc(-c2ccc(CC(c3noc(C)n3)c3c(C(N)=O)ccc(OC(C)C)c3C#N)cc2)cn1C
InChIInChI=1S/C28H28N6O4/c1-15(2)37-24-11-10-20(26(30)36)25(22(24)13-29)21(27-31-17(4)38-33-27)12-18-6-8-19(9-7-18)23-14-34(5)28(32-23)16(3)35/h6-11,14-15,21H,12H2,1-5H3,(H2,30,36)
InChIKeyUJFHZOQSRLZBNB-UHFFFAOYSA-N
XLogP4.11
TPSA149.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
CID 173059562
2-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 173059706
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 68651912
3-chloro-2-[4-hydroxy-1-[4-[2-(N-hydroxy-C-methylcarbonimidoyl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 173059727
2-[2-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide;2-[1-[3-chloro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 87336039
[3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate
CID 158812542
3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide
CID 142790563
2-[1-(2-aminopropanoylamino)-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 173059137
(3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride
CID 172949873
N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652058
1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride
CID 159063298

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide?
The IUPAC name of 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide (CID 173059303) is 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide.
What is the SMILES notation for 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide?
The canonical SMILES for 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide is CC(=O)c1nc(-c2ccc(CC(c3noc(C)n3)c3c(C(N)=O)ccc(OC(C)C)c3C#N)cc2)cn1C.
What is the InChIKey of 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide?
The InChIKey is UJFHZOQSRLZBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-15(2)37-24-11-10-20(26(30)36)25(22(24)13-29)21(27-31-17(4)38-33-27)12-18-6-8-19(9-7-18)23-14-34(5)28(32-23)16(3)35/h6-11,14-15,21H,12H2,1-5H3,(H2,30,36).
What are the key properties of 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide?
2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide has a molecular weight of 512.57 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyano-4-propan-2-yloxybenzamide is sourced from PubChem (CID 173059303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).