N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide

C30H25N3O4 — CID 95063884

IUPACN-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide
SMILESCC(=O)N1N=C(c2cccc(NC(=O)c3ccccc3C)c2)O[C@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H25N3O4/c1-20-10-6-7-17-27(20)28(35)31-24-13-8-11-22(18-24)29-32-33(21(2)34)30(37-29)23-12-9-16-26(19-23)36-25-14-4-3-5-15-25/h3-19,30H,1-2H3,(H,31,35)/t30-/m0/s1
InChIKeySAELNRHXYYUYRG-PMERELPUSA-N
MW491.55 g/mol
LogP6.28
Rot. Bonds6

About N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide

N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide (PubChem CID 95063884) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide
PubChem CID95063884
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC NameN-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide
SMILESCC(=O)N1N=C(c2cccc(NC(=O)c3ccccc3C)c2)O[C@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H25N3O4/c1-20-10-6-7-17-27(20)28(35)31-24-13-8-11-22(18-24)29-32-33(21(2)34)30(37-29)23-12-9-16-26(19-23)36-25-14-4-3-5-15-25/h3-19,30H,1-2H3,(H,31,35)/t30-/m0/s1
InChIKeySAELNRHXYYUYRG-PMERELPUSA-N
XLogP6.28
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[(2S)-5-(2-cyclopropylquinolin-4-yl)-2-(3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide (CID 95063884) is N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide is CC(=O)N1N=C(c2cccc(NC(=O)c3ccccc3C)c2)O[C@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide?
The InChIKey is SAELNRHXYYUYRG-PMERELPUSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-20-10-6-7-17-27(20)28(35)31-24-13-8-11-22(18-24)29-32-33(21(2)34)30(37-29)23-12-9-16-26(19-23)36-25-14-4-3-5-15-25/h3-19,30H,1-2H3,(H,31,35)/t30-/m0/s1.
What are the key properties of N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide?
N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide has a molecular weight of 491.55 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 95063884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).