2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C21H24FN3O2S — CID 60503003

IUPAC2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c1
InChIInChI=1S/C21H24FN3O2S/c1-15-6-7-16(12-19(15)22)21(27)25-10-8-24(9-11-25)14-20(26)23-17-4-3-5-18(13-17)28-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26)
InChIKeyQTAGIDPASJCLMO-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 60503003) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID60503003
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c1
InChIInChI=1S/C21H24FN3O2S/c1-15-6-7-16(12-19(15)22)21(27)25-10-8-24(9-11-25)14-20(26)23-17-4-3-5-18(13-17)28-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26)
InChIKeyQTAGIDPASJCLMO-UHFFFAOYSA-N
XLogP3.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9223624
N-(3,4-difluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 55839650
N-(3-chloro-4-fluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 52683910
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 36875625
N-(3-chloro-4-methoxyphenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60514235
N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 60514292
N-(3-fluorophenyl)-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 9020291
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9435782
2-[4-(3-acetamidobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021927
N-cyclopropyl-2-[[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetyl]amino]benzamide
CID 55840022
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60514264

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 60503003) is 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c1.
What is the InChIKey of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is QTAGIDPASJCLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-15-6-7-16(12-19(15)22)21(27)25-10-8-24(9-11-25)14-20(26)23-17-4-3-5-18(13-17)28-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 60503003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).