N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide

C26H22ClN3O4 — CID 95053062

IUPACN-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
SMILESC=CCc1cccc([C@@H]2OC(c3cccc(NC(=O)c4ccc(Cl)cc4)c3)=NN2C(C)=O)c1O
InChIInChI=1S/C26H22ClN3O4/c1-3-6-17-7-5-10-22(23(17)32)26-30(16(2)31)29-25(34-26)19-8-4-9-21(15-19)28-24(33)18-11-13-20(27)14-12-18/h3-5,7-15,26,32H,1,6H2,2H3,(H,28,33)/t26-/m0/s1
InChIKeyKWWPMWGVTCSGHI-SANMLTNESA-N
MW475.93 g/mol
LogP5.27
Rot. Bonds6

About N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide

N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide (PubChem CID 95053062) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
PubChem CID95053062
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC NameN-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
SMILESC=CCc1cccc([C@@H]2OC(c3cccc(NC(=O)c4ccc(Cl)cc4)c3)=NN2C(C)=O)c1O
InChIInChI=1S/C26H22ClN3O4/c1-3-6-17-7-5-10-22(23(17)32)26-30(16(2)31)29-25(34-26)19-8-4-9-21(15-19)28-24(33)18-11-13-20(27)14-12-18/h3-5,7-15,26,32H,1,6H2,2H3,(H,28,33)/t26-/m0/s1
InChIKeyKWWPMWGVTCSGHI-SANMLTNESA-N
XLogP5.27
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
CID 95053061
N-[3-[3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzamide
CID 53020463
N-[3-[3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 53020454
N-[4-[(2S)-3-acetyl-2-pyridin-2-yl-2H-1,3,4-oxadiazol-5-yl]phenyl]-3-chlorobenzamide
CID 95053024
N-[4-(3-acetyl-2-pyridin-2-yl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3-chlorobenzamide
CID 53019682
N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide
CID 46352364
1-[2-(4-chlorophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 23661086
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
N-[4-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide
CID 95053169
1-[(2R)-5-(3-bromophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707049
N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide
CID 95063884
N-[2-[(2R)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
CID 92707047

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide (CID 95053062) is N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide is C=CCc1cccc([C@@H]2OC(c3cccc(NC(=O)c4ccc(Cl)cc4)c3)=NN2C(C)=O)c1O.
What is the InChIKey of N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide?
The InChIKey is KWWPMWGVTCSGHI-SANMLTNESA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-3-6-17-7-5-10-22(23(17)32)26-30(16(2)31)29-25(34-26)19-8-4-9-21(15-19)28-24(33)18-11-13-20(27)14-12-18/h3-5,7-15,26,32H,1,6H2,2H3,(H,28,33)/t26-/m0/s1.
What are the key properties of N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide?
N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide has a molecular weight of 475.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 95053062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).