[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

C22H22N4O5S — CID 41295015

IUPAC[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H22N4O5S/c1-14-8-10-17(11-9-14)23-19(28)13-32-15(2)21(29)30-12-18(27)24-22-26-25-20(31-22)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,23,28)(H,24,26,27)/t15-/m1/s1
InChIKeyGKOZJRFCLXSUTK-OAHLLOKOSA-N
MW454.51 g/mol
LogP3.29
Rot. Bonds9

About [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 41295015) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID41295015
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H22N4O5S/c1-14-8-10-17(11-9-14)23-19(28)13-32-15(2)21(29)30-12-18(27)24-22-26-25-20(31-22)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,23,28)(H,24,26,27)/t15-/m1/s1
InChIKeyGKOZJRFCLXSUTK-OAHLLOKOSA-N
XLogP3.29
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate with MolForge

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Related Compounds

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-methylpropanoate
CID 7782402
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (3S)-3-phenylbutanoate
CID 7227751
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2S)-2-benzamidopropanoate
CID 7571891
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726729
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839369
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 155945469
N-(4-butan-2-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78556413
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3,3-dimethylbutanoate
CID 7950761
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55493163
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 41295015) is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is GKOZJRFCLXSUTK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-14-8-10-17(11-9-14)23-19(28)13-32-15(2)21(29)30-12-18(27)24-22-26-25-20(31-22)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,23,28)(H,24,26,27)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 454.51 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 41295015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).