propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C22H23N3O4S — CID 19060590

IUPACpropan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)cc1
InChIInChI=1S/C22H23N3O4S/c1-14(2)28-21(27)17-5-4-6-18(12-17)23-19(26)13-30-22-25-24-20(29-22)11-16-9-7-15(3)8-10-16/h4-10,12,14H,11,13H2,1-3H3,(H,23,26)
InChIKeyXMDJWQJIPJVROB-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.26
Rot. Bonds8

About propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 19060590) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID19060590
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namepropan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)cc1
InChIInChI=1S/C22H23N3O4S/c1-14(2)28-21(27)17-5-4-6-18(12-17)23-19(26)13-30-22-25-24-20(29-22)11-16-9-7-15(3)8-10-16/h4-10,12,14H,11,13H2,1-3H3,(H,23,26)
InChIKeyXMDJWQJIPJVROB-UHFFFAOYSA-N
XLogP4.26
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 986355
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060549
2-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 92658768
N-(4-ethoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060582
propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 92658719
methyl 3-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 99944364
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7994747
propan-2-yl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3944895
ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 1114546
N-(4-acetylphenyl)-2-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92658769
propan-2-yl 3-[[2-[[4-ethyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126129857

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 19060590) is propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is Cc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)cc1.
What is the InChIKey of propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is XMDJWQJIPJVROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14(2)28-21(27)17-5-4-6-18(12-17)23-19(26)13-30-22-25-24-20(29-22)11-16-9-7-15(3)8-10-16/h4-10,12,14H,11,13H2,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 425.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 19060590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).