2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C19H20N4O4S — CID 1170150

IUPAC2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1
InChIInChI=1S/C19H20N4O4S/c1-25-14-9-7-13(8-10-14)20-11-18-22-23-19(27-18)28-12-17(24)21-15-5-3-4-6-16(15)26-2/h3-10,20H,11-12H2,1-2H3,(H,21,24)
InChIKeyWMAHKVKIDNMJLV-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.43
Rot. Bonds9

About 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1170150) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID1170150
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1
InChIInChI=1S/C19H20N4O4S/c1-25-14-9-7-13(8-10-14)20-11-18-22-23-19(27-18)28-12-17(24)21-15-5-3-4-6-16(15)26-2/h3-10,20H,11-12H2,1-2H3,(H,21,24)
InChIKeyWMAHKVKIDNMJLV-UHFFFAOYSA-N
XLogP3.43
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1170150) is 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is WMAHKVKIDNMJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-25-14-9-7-13(8-10-14)20-11-18-22-23-19(27-18)28-12-17(24)21-15-5-3-4-6-16(15)26-2/h3-10,20H,11-12H2,1-2H3,(H,21,24).
What are the key properties of 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1170150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).