methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate

C20H19N3O4S — CID 30698820

IUPACmethyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccccc2SCc2nc(C)no2)c(C)c1
InChIInChI=1S/C20H19N3O4S/c1-12-10-14(20(25)26-3)8-9-16(12)22-19(24)15-6-4-5-7-17(15)28-11-18-21-13(2)23-27-18/h4-10H,11H2,1-3H3,(H,22,24)
InChIKeyNWYUPTGMWHOBBQ-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.02
Rot. Bonds6

About methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate

methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate (PubChem CID 30698820) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
PubChem CID30698820
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namemethyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccccc2SCc2nc(C)no2)c(C)c1
InChIInChI=1S/C20H19N3O4S/c1-12-10-14(20(25)26-3)8-9-16(12)22-19(24)15-6-4-5-7-17(15)28-11-18-21-13(2)23-27-18/h4-10H,11H2,1-3H3,(H,22,24)
InChIKeyNWYUPTGMWHOBBQ-UHFFFAOYSA-N
XLogP4.02
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate (CID 30698820) is methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccccc2SCc2nc(C)no2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate?
The InChIKey is NWYUPTGMWHOBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-10-14(20(25)26-3)8-9-16(12)22-19(24)15-6-4-5-7-17(15)28-11-18-21-13(2)23-27-18/h4-10H,11H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate?
methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate is sourced from PubChem (CID 30698820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).