2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

C22H23N3O3S — CID 40627760

IUPAC2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1
InChIInChI=1S/C22H23N3O3S/c1-14-9-15(2)11-18(10-14)21-24-25-22(28-21)29-13-20(27)23-19(16(3)26)12-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyAAJMVYSVGRGOEO-IBGZPJMESA-N
MW409.51 g/mol
LogP3.76
Rot. Bonds8

About 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 40627760) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID40627760
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1
InChIInChI=1S/C22H23N3O3S/c1-14-9-15(2)11-18(10-14)21-24-25-22(28-21)29-13-20(27)23-19(16(3)26)12-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyAAJMVYSVGRGOEO-IBGZPJMESA-N
XLogP3.76
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7805684
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981808
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 3889127
methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 67715440
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562577
N-(2-chlorophenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562337
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 46683441
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 18194198
N-[(1S)-3-methyl-1-phenylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8522482
N-(1-phenylbutyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78797858

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 40627760) is 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1.
What is the InChIKey of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is AAJMVYSVGRGOEO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-9-15(2)11-18(10-14)21-24-25-22(28-21)29-13-20(27)23-19(16(3)26)12-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 40627760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).