N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide

C24H24FN3OS — CID 3789052

IUPACN-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C24H24FN3OS/c25-22-17-19(26-24(29)18-30-21-9-5-2-6-10-21)11-12-23(22)28-15-13-27(14-16-28)20-7-3-1-4-8-20/h1-12,17H,13-16,18H2,(H,26,29)
InChIKeyMLZLNHMFERNHHS-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.88
Rot. Bonds6

About N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide

N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide (PubChem CID 3789052) has the molecular formula C24H24FN3OS and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide
PubChem CID3789052
Molecular FormulaC24H24FN3OS
Molecular Weight421.54 g/mol
Exact Mass421.16
IUPAC NameN-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C24H24FN3OS/c25-22-17-19(26-24(29)18-30-21-9-5-2-6-10-21)11-12-23(22)28-15-13-27(14-16-28)20-7-3-1-4-8-20/h1-12,17H,13-16,18H2,(H,26,29)
InChIKeyMLZLNHMFERNHHS-UHFFFAOYSA-N
XLogP4.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide (CID 3789052) is N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The InChIKey is MLZLNHMFERNHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3OS/c25-22-17-19(26-24(29)18-30-21-9-5-2-6-10-21)11-12-23(22)28-15-13-27(14-16-28)20-7-3-1-4-8-20/h1-12,17H,13-16,18H2,(H,26,29).
What are the key properties of N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide?
N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide has a molecular weight of 421.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 3789052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).