(2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one

C33H28N4O2S — CID 169324641

IUPAC(2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one
SMILESCCN(c1ccccc1)[C@@H](Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)c1nccn1-c1cccs1
InChIInChI=1S/C33H28N4O2S/c1-2-36(26-17-10-5-11-18-26)27(31(38)33-34-20-21-37(33)29-19-12-22-40-29)23-28-35-30(24-13-6-3-7-14-24)32(39-28)25-15-8-4-9-16-25/h3-22,27H,2,23H2,1H3/t27-/m0/s1
InChIKeyLWTZNGKHSSEYPV-MHZLTWQESA-N
MW544.68 g/mol
LogP7.58
Rot. Bonds10

About (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one

(2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one (PubChem CID 169324641) has the molecular formula C33H28N4O2S and a molecular weight of 544.68 g/mol. Its IUPAC name is (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one
PubChem CID169324641
Molecular FormulaC33H28N4O2S
Molecular Weight544.68 g/mol
Exact Mass544.19
IUPAC Name(2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one
SMILESCCN(c1ccccc1)[C@@H](Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)c1nccn1-c1cccs1
InChIInChI=1S/C33H28N4O2S/c1-2-36(26-17-10-5-11-18-26)27(31(38)33-34-20-21-37(33)29-19-12-22-40-29)23-28-35-30(24-13-6-3-7-14-24)32(39-28)25-15-8-4-9-16-25/h3-22,27H,2,23H2,1H3/t27-/m0/s1
InChIKeyLWTZNGKHSSEYPV-MHZLTWQESA-N
XLogP7.58
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[(4-Fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 20908541
4-[(2-{[(3-Fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-5-methyl-2-(thiophen-2-YL)-1,3-oxazole
CID 20908645
5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole
CID 96581036
2-Methyl-5-(2-methylpyridin-3-yl)-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90446995
1-[4-[2-Methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidin-2-one
CID 90447142
N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline
CID 90447150
4-[2-(2,4-Dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole
CID 122627858
5-(2-Cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 123138144
2-methoxy-5-{2-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}pyridine
CID 56914035
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 46542421
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
CID 51125898
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
CID 55718514

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one?
The IUPAC name of (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one (CID 169324641) is (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one.
What is the SMILES notation for (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one?
The canonical SMILES for (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one is CCN(c1ccccc1)[C@@H](Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)c1nccn1-c1cccs1.
What is the InChIKey of (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one?
The InChIKey is LWTZNGKHSSEYPV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H28N4O2S/c1-2-36(26-17-10-5-11-18-26)27(31(38)33-34-20-21-37(33)29-19-12-22-40-29)23-28-35-30(24-13-6-3-7-14-24)32(39-28)25-15-8-4-9-16-25/h3-22,27H,2,23H2,1H3/t27-/m0/s1.
What are the key properties of (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one?
(2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one has a molecular weight of 544.68 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4,5-diphenyl-1,3-oxazol-2-yl)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 169324641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).