N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

C20H19FN4O5S — CID 4127626

IUPACN-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1
InChIInChI=1S/C20H19FN4O5S/c1-28-12-7-8-16(29-2)15(9-12)23-17(26)11-31-20-25-24-18(30-20)10-22-19(27)13-5-3-4-6-14(13)21/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyUZNNGTCUOMWSQF-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.89
Rot. Bonds9

About N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 4127626) has the molecular formula C20H19FN4O5S and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID4127626
Molecular FormulaC20H19FN4O5S
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC NameN-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1
InChIInChI=1S/C20H19FN4O5S/c1-28-12-7-8-16(29-2)15(9-12)23-17(26)11-31-20-25-24-18(30-20)10-22-19(27)13-5-3-4-6-14(13)21/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyUZNNGTCUOMWSQF-UHFFFAOYSA-N
XLogP2.89
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 4127626) is N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1.
What is the InChIKey of N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is UZNNGTCUOMWSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S/c1-28-12-7-8-16(29-2)15(9-12)23-17(26)11-31-20-25-24-18(30-20)10-22-19(27)13-5-3-4-6-14(13)21/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 446.46 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 4127626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).