N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide

C20H24FN3OS — CID 3551477

IUPACN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2ccc(N3CCN(C)CC3)c(F)c2)cc1
InChIInChI=1S/C20H24FN3OS/c1-15-3-6-17(7-4-15)26-14-20(25)22-16-5-8-19(18(21)13-16)24-11-9-23(2)10-12-24/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
InChIKeyFQGUTZLKVJPDKK-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.62
Rot. Bonds5

About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 3551477) has the molecular formula C20H24FN3OS and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID3551477
Molecular FormulaC20H24FN3OS
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2ccc(N3CCN(C)CC3)c(F)c2)cc1
InChIInChI=1S/C20H24FN3OS/c1-15-3-6-17(7-4-15)26-14-20(25)22-16-5-8-19(18(21)13-16)24-11-9-23(2)10-12-24/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
InChIKeyFQGUTZLKVJPDKK-UHFFFAOYSA-N
XLogP3.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.62
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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Related Compounds

Cinanserin
CID 5475158
Cinanserin Hydrochloride
CID 6433141
2-(benzylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2897643
N-(3-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 788759
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methylphenyl)acetamide
CID 2574382
2-(benzylthio)-N-(4-fluorophenyl)propanamide
CID 2899728
N-(3-fluoro-4-morpholinophenyl)-2-(phenylsulfanyl)acetamide
CID 3753436
N-(3-fluorophenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 9439216
N-[2-[3-(dimethylamino)propylthio]phenyl]-3-phenyl-2-propenamide
CID 5913
2-(Benzylthio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 882075
N-(4-(4-(Phenylmethyl)-1-piperazinyl)phenyl)acetamide
CID 960610

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide (CID 3551477) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)Nc2ccc(N3CCN(C)CC3)c(F)c2)cc1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is FQGUTZLKVJPDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3OS/c1-15-3-6-17(7-4-15)26-14-20(25)22-16-5-8-19(18(21)13-16)24-11-9-23(2)10-12-24/h3-8,13H,9-12,14H2,1-2H3,(H,22,25).
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 373.50 g/mol, XLogP of 3.62, 5 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-methylpiperazin-1-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 3551477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).