N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide

C25H23BrN4O3 — CID 95053171

IUPACN-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide
SMILESCC(=O)N1N=C(c2ccc(N(C)C)cc2)O[C@@H]1c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C25H23BrN4O3/c1-16(31)30-25(33-24(28-30)17-10-12-22(13-11-17)29(2)3)19-7-5-9-21(15-19)27-23(32)18-6-4-8-20(26)14-18/h4-15,25H,1-3H3,(H,27,32)/t25-/m1/s1
InChIKeyJBFHYMBTAKSKQR-RUZDIDTESA-N
MW507.39 g/mol
LogP5.01
Rot. Bonds5

About N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide

N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide (PubChem CID 95053171) has the molecular formula C25H23BrN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide
PubChem CID95053171
Molecular FormulaC25H23BrN4O3
Molecular Weight507.39 g/mol
Exact Mass506.10
IUPAC NameN-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide
SMILESCC(=O)N1N=C(c2ccc(N(C)C)cc2)O[C@@H]1c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C25H23BrN4O3/c1-16(31)30-25(33-24(28-30)17-10-12-22(13-11-17)29(2)3)19-7-5-9-21(15-19)27-23(32)18-6-4-8-20(26)14-18/h4-15,25H,1-3H3,(H,27,32)/t25-/m1/s1
InChIKeyJBFHYMBTAKSKQR-RUZDIDTESA-N
XLogP5.01
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide
CID 95053169
N-[3-[3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 53020454
N-[3-[3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzamide
CID 53020463
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
1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
1-[(2S)-5-(3-bromophenyl)-2-(furan-2-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063797
1-(2-phenyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 54578785
[2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
CID 98222623
N-(3-acetylphenyl)-3-(dimethylamino)benzamide
CID 7922589
3-(carbamoylamino)-N-[4-(dimethylamino)phenyl]benzamide
CID 78776448
1-[(2R)-2-(3-bromophenyl)-5-[3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92715558

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide?
The IUPAC name of N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide (CID 95053171) is N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide.
What is the SMILES notation for N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide?
The canonical SMILES for N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide is CC(=O)N1N=C(c2ccc(N(C)C)cc2)O[C@@H]1c1cccc(NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide?
The InChIKey is JBFHYMBTAKSKQR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23BrN4O3/c1-16(31)30-25(33-24(28-30)17-10-12-22(13-11-17)29(2)3)19-7-5-9-21(15-19)27-23(32)18-6-4-8-20(26)14-18/h4-15,25H,1-3H3,(H,27,32)/t25-/m1/s1.
What are the key properties of N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide?
N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide has a molecular weight of 507.39 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide is sourced from PubChem (CID 95053171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).