2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C22H25FN6OS — CID 71791887

IUPAC2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCN(Cc3cnnn3-c3ccccc3F)CC2)c1
InChIInChI=1S/C22H25FN6OS/c1-31-19-6-4-5-17(13-19)25-22(30)16-28-11-9-27(10-12-28)15-18-14-24-26-29(18)21-8-3-2-7-20(21)23/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,30)
InChIKeyDKPUBOJWJZFGED-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.88
Rot. Bonds7

About 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 71791887) has the molecular formula C22H25FN6OS and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID71791887
Molecular FormulaC22H25FN6OS
Molecular Weight440.55 g/mol
Exact Mass440.18
IUPAC Name2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCN(Cc3cnnn3-c3ccccc3F)CC2)c1
InChIInChI=1S/C22H25FN6OS/c1-31-19-6-4-5-17(13-19)25-22(30)16-28-11-9-27(10-12-28)15-18-14-24-26-29(18)21-8-3-2-7-20(21)23/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,30)
InChIKeyDKPUBOJWJZFGED-UHFFFAOYSA-N
XLogP2.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9223624
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 60503003
N-(3-ethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 36846051
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 31628376
2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 2640778
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 68872911
2-(2-methylmorpholin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17486154
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53063644
N-(3-methylsulfanylphenyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548644
2-[(3S)-4-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 10114632
N-(3-methylsulfanylphenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 9100145
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058981

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 71791887) is 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2CCN(Cc3cnnn3-c3ccccc3F)CC2)c1.
What is the InChIKey of 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is DKPUBOJWJZFGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6OS/c1-31-19-6-4-5-17(13-19)25-22(30)16-28-11-9-27(10-12-28)15-18-14-24-26-29(18)21-8-3-2-7-20(21)23/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,30).
What are the key properties of 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 71791887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).