2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H21FN6O3S — CID 1154978

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1
InChIInChI=1S/C22H21FN6O3S/c1-14-11-19(28-32-14)25-21(30)13-33-22-27-26-20(12-24-16-9-7-15(23)8-10-16)29(22)17-5-3-4-6-18(17)31-2/h3-11,24H,12-13H2,1-2H3,(H,25,28,30)
InChIKeyRJZYKJYZDAQVRV-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.05
Rot. Bonds9

About 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 1154978) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID1154978
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1
InChIInChI=1S/C22H21FN6O3S/c1-14-11-19(28-32-14)25-21(30)13-33-22-27-26-20(12-24-16-9-7-15(23)8-10-16)29(22)17-5-3-4-6-18(17)31-2/h3-11,24H,12-13H2,1-2H3,(H,25,28,30)
InChIKeyRJZYKJYZDAQVRV-UHFFFAOYSA-N
XLogP4.05
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 652793
2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4799397
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912440
N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163121
2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1154945
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2083181
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4146769
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170246
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 1154978) is 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is RJZYKJYZDAQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-14-11-19(28-32-14)25-21(30)13-33-22-27-26-20(12-24-16-9-7-15(23)8-10-16)29(22)17-5-3-4-6-18(17)31-2/h3-11,24H,12-13H2,1-2H3,(H,25,28,30).
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 468.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 1154978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).