4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide

C21H22N4O3 — CID 40987578

IUPAC4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)Nc2nnc(-c3ccccc3)o2)C(C)C)cc1
InChIInChI=1S/C21H22N4O3/c1-13(2)17(22-18(26)15-11-9-14(3)10-12-15)19(27)23-21-25-24-20(28-21)16-7-5-4-6-8-16/h4-13,17H,1-3H3,(H,22,26)(H,23,25,27)/t17-/m0/s1
InChIKeyVUBFTQHEGUGOAC-KRWDZBQOSA-N
MW378.43 g/mol
LogP3.44
Rot. Bonds6

About 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide

4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 40987578) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide
PubChem CID40987578
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)Nc2nnc(-c3ccccc3)o2)C(C)C)cc1
InChIInChI=1S/C21H22N4O3/c1-13(2)17(22-18(26)15-11-9-14(3)10-12-15)19(27)23-21-25-24-20(28-21)16-7-5-4-6-8-16/h4-13,17H,1-3H3,(H,22,26)(H,23,25,27)/t17-/m0/s1
InChIKeyVUBFTQHEGUGOAC-KRWDZBQOSA-N
XLogP3.44
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 16854563
N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,2-diphenylacetamide
CID 16854555
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147646
N-(3-methylbutan-2-yl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43048902
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2S)-2-benzamidopropanoate
CID 7571891
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
4-methyl-N-[3-methyl-1-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]butan-2-yl]benzamide
CID 78833218
2-methyl-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 16854752
4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-pentan-3-ylbenzamide
CID 17495617
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 42909198
4-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679236

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide (CID 40987578) is 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide is Cc1ccc(C(=O)N[C@H](C(=O)Nc2nnc(-c3ccccc3)o2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide?
The InChIKey is VUBFTQHEGUGOAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13(2)17(22-18(26)15-11-9-14(3)10-12-15)19(27)23-21-25-24-20(28-21)16-7-5-4-6-8-16/h4-13,17H,1-3H3,(H,22,26)(H,23,25,27)/t17-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide?
4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 378.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 40987578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).