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

C26H24FN3O5S — CID 1139663

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O5S/c1-32-21-11-4-17(5-12-21)15-30(20-9-7-19(27)8-10-20)24(31)16-36-26-29-28-25(35-26)18-6-13-22(33-2)23(14-18)34-3/h4-14H,15-16H2,1-3H3
InChIKeyAJXRANAJHLFFGS-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.23
Rot. Bonds10

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

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 1139663) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID1139663
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O5S/c1-32-21-11-4-17(5-12-21)15-30(20-9-7-19(27)8-10-20)24(31)16-36-26-29-28-25(35-26)18-6-13-22(33-2)23(14-18)34-3/h4-14H,15-16H2,1-3H3
InChIKeyAJXRANAJHLFFGS-UHFFFAOYSA-N
XLogP5.23
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide (CID 1139663) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is AJXRANAJHLFFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-32-21-11-4-17(5-12-21)15-30(20-9-7-19(27)8-10-20)24(31)16-36-26-29-28-25(35-26)18-6-13-22(33-2)23(14-18)34-3/h4-14H,15-16H2,1-3H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 509.56 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1139663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).