2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide

C22H24FN3O3S — CID 39080492

IUPAC2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(CSCC(=O)Nc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H24FN3O3S/c1-16(27)25-10-12-26(13-11-25)22(29)18-4-2-17(3-5-18)14-30-15-21(28)24-20-8-6-19(23)7-9-20/h2-9H,10-15H2,1H3,(H,24,28)
InChIKeyUGPPOTNKZVGALO-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.00
Rot. Bonds6

About 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide

2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 39080492) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID39080492
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(CSCC(=O)Nc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H24FN3O3S/c1-16(27)25-10-12-26(13-11-25)22(29)18-4-2-17(3-5-18)14-30-15-21(28)24-20-8-6-19(23)7-9-20/h2-9H,10-15H2,1H3,(H,24,28)
InChIKeyUGPPOTNKZVGALO-UHFFFAOYSA-N
XLogP3.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoyl]piperidine-4-carboxylic acid
CID 39080456
N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide
CID 39080442
4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39084029
N-cyclopentyl-4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 39083981
4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-prop-2-enylbenzamide
CID 39083980
N-[4-(acetylsulfamoyl)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 4786491
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
2-[(4-fluorophenyl)methylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 24792509
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 18081449
N-(4-fluorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841618

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide (CID 39080492) is 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide is CC(=O)N1CCN(C(=O)c2ccc(CSCC(=O)Nc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is UGPPOTNKZVGALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-16(27)25-10-12-26(13-11-25)22(29)18-4-2-17(3-5-18)14-30-15-21(28)24-20-8-6-19(23)7-9-20/h2-9H,10-15H2,1H3,(H,24,28).
What are the key properties of 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 39080492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).