4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C20H20N4O5S — CID 4644479

IUPAC4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1
InChIInChI=1S/C20H20N4O5S/c1-27-14-9-7-13(8-10-14)19(26)21-11-18-23-24-20(29-18)30-12-17(25)22-15-5-3-4-6-16(15)28-2/h3-10H,11-12H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyGVJJHRBXQJCKPP-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.75
Rot. Bonds9

About 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 4644479) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID4644479
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1
InChIInChI=1S/C20H20N4O5S/c1-27-14-9-7-13(8-10-14)19(26)21-11-18-23-24-20(29-18)30-12-17(25)22-15-5-3-4-6-16(15)28-2/h3-10H,11-12H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyGVJJHRBXQJCKPP-UHFFFAOYSA-N
XLogP2.75
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 4644479) is 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1.
What is the InChIKey of 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is GVJJHRBXQJCKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-27-14-9-7-13(8-10-14)19(26)21-11-18-23-24-20(29-18)30-12-17(25)22-15-5-3-4-6-16(15)28-2/h3-10H,11-12H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 428.47 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 4644479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).