N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide

C22H22FN5O2S — CID 42332517

IUPACN-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
SMILESCSc1nnc(CNC(=O)CN2C[C@H](c3ccccc3)CC2=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O2S/c1-31-22-26-25-19(28(22)18-9-7-17(23)8-10-18)12-24-20(29)14-27-13-16(11-21(27)30)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyWYQSWSNYZFQHOC-MRXNPFEDSA-N
MW439.52 g/mol
LogP2.76
Rot. Bonds7

About N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide

N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide (PubChem CID 42332517) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
PubChem CID42332517
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC NameN-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
SMILESCSc1nnc(CNC(=O)CN2C[C@H](c3ccccc3)CC2=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O2S/c1-31-22-26-25-19(28(22)18-9-7-17(23)8-10-18)12-24-20(29)14-27-13-16(11-21(27)30)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyWYQSWSNYZFQHOC-MRXNPFEDSA-N
XLogP2.76
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 98150729
N-(4-fluorophenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 5307809
N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 26362534
(2S)-2-cyclopentyl-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 125171519
(E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 42363493
2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide;hydrochloride
CID 170974229
N-(2-methylphenyl)-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 851505
2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide
CID 97120913
N-[1-(hydroxymethyl)cyclopentyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 97434100
N-(2-ethylphenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 4198758
acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline
CID 143108399
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 26349880

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide (CID 42332517) is N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide is CSc1nnc(CNC(=O)CN2C[C@H](c3ccccc3)CC2=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide?
The InChIKey is WYQSWSNYZFQHOC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-31-22-26-25-19(28(22)18-9-7-17(23)8-10-18)12-24-20(29)14-27-13-16(11-21(27)30)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m1/s1.
What are the key properties of N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide?
N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide has a molecular weight of 439.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 42332517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).