N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C27H26N4O3 — CID 46466143

IUPACN-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cc(NC(=O)C(C)C)ccc4C)cc3)o2)c1
InChIInChI=1S/C27H26N4O3/c1-16(2)24(32)28-22-13-8-18(4)23(15-22)29-25(33)19-9-11-20(12-10-19)26-30-31-27(34-26)21-7-5-6-17(3)14-21/h5-16H,1-4H3,(H,28,32)(H,29,33)
InChIKeyZCFAHUOYUAUPMS-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.87
Rot. Bonds6

About N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 46466143) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID46466143
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC NameN-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cc(NC(=O)C(C)C)ccc4C)cc3)o2)c1
InChIInChI=1S/C27H26N4O3/c1-16(2)24(32)28-22-13-8-18(4)23(15-22)29-25(33)19-9-11-20(12-10-19)26-30-31-27(34-26)21-7-5-6-17(3)14-21/h5-16H,1-4H3,(H,28,32)(H,29,33)
InChIKeyZCFAHUOYUAUPMS-UHFFFAOYSA-N
XLogP5.87
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55537251
N-(3,5-dimethylphenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 30708165
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55672183
N-(3-methylbutan-2-yl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43048902
N-(3-chloro-4-fluorophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 30708774
N-(2,5-dimethylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 110693237
N-[4-(cyclopentylcarbamoyl)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55820403
2-methyl-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 16854752
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 38040917
3-chloro-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]benzamide
CID 46485899
4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(3-pyrazol-1-ylphenyl)benzamide
CID 55702942
N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-3-phenoxybenzamide
CID 55708450

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 46466143) is N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is Cc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cc(NC(=O)C(C)C)ccc4C)cc3)o2)c1.
What is the InChIKey of N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is ZCFAHUOYUAUPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-16(2)24(32)28-22-13-8-18(4)23(15-22)29-25(33)19-9-11-20(12-10-19)26-30-31-27(34-26)21-7-5-6-17(3)14-21/h5-16H,1-4H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 46466143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).