1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one

C21H25FN2OS — CID 4086403

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one
SMILESCc1ccc(CSCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2OS/c1-17-2-4-18(5-3-17)16-26-15-10-21(25)24-13-11-23(12-14-24)20-8-6-19(22)7-9-20/h2-9H,10-16H2,1H3
InChIKeyNZRUFWBZMBQNTJ-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.11
Rot. Bonds6

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one (PubChem CID 4086403) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one
PubChem CID4086403
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one
SMILESCc1ccc(CSCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2OS/c1-17-2-4-18(5-3-17)16-26-15-10-21(25)24-13-11-23(12-14-24)20-8-6-19(22)7-9-20/h2-9H,10-16H2,1H3
InChIKeyNZRUFWBZMBQNTJ-UHFFFAOYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243803
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
CID 50971180
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 113161797
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 6459911
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one (CID 4086403) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one is Cc1ccc(CSCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one?
The InChIKey is NZRUFWBZMBQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-17-2-4-18(5-3-17)16-26-15-10-21(25)24-13-11-23(12-14-24)20-8-6-19(22)7-9-20/h2-9H,10-16H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one has a molecular weight of 372.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 4086403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).