2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide

C21H22FN5O2S — CID 55619280

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1ccccc1Cn1cncn1
InChIInChI=1S/C21H22FN5O2S/c1-15(30-12-20(28)26-19-8-6-18(22)7-9-19)21(29)24-10-16-4-2-3-5-17(16)11-27-14-23-13-25-27/h2-9,13-15H,10-12H2,1H3,(H,24,29)(H,26,28)
InChIKeyQYNUEPUJZPRYBZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.84
Rot. Bonds9

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 55619280) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID55619280
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1ccccc1Cn1cncn1
InChIInChI=1S/C21H22FN5O2S/c1-15(30-12-20(28)26-19-8-6-18(22)7-9-19)21(29)24-10-16-4-2-3-5-17(16)11-27-14-23-13-25-27/h2-9,13-15H,10-12H2,1H3,(H,24,29)(H,26,28)
InChIKeyQYNUEPUJZPRYBZ-UHFFFAOYSA-N
XLogP2.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide with MolForge

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Related Compounds

2-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 42957266
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 51151937
N-(2-amino-2-phenylethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119529197
N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55336212
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245151
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55978479
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide (CID 55619280) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1ccccc1Cn1cncn1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is QYNUEPUJZPRYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-15(30-12-20(28)26-19-8-6-18(22)7-9-19)21(29)24-10-16-4-2-3-5-17(16)11-27-14-23-13-25-27/h2-9,13-15H,10-12H2,1H3,(H,24,29)(H,26,28).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 427.51 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 55619280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).