1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one

C21H24ClFN2OS — CID 4987741

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCSCc2ccccc2F)CC1
InChIInChI=1S/C21H24ClFN2OS/c1-16-6-7-18(22)14-20(16)24-9-11-25(12-10-24)21(26)8-13-27-15-17-4-2-3-5-19(17)23/h2-7,14H,8-13,15H2,1H3
InChIKeyZVMAMXBAYDOUHS-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.76
Rot. Bonds6

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one (PubChem CID 4987741) has the molecular formula C21H24ClFN2OS and a molecular weight of 406.95 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
PubChem CID4987741
Molecular FormulaC21H24ClFN2OS
Molecular Weight406.95 g/mol
Exact Mass406.13
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCSCc2ccccc2F)CC1
InChIInChI=1S/C21H24ClFN2OS/c1-16-6-7-18(22)14-20(16)24-9-11-25(12-10-24)21(26)8-13-27-15-17-4-2-3-5-19(17)23/h2-7,14H,8-13,15H2,1H3
InChIKeyZVMAMXBAYDOUHS-UHFFFAOYSA-N
XLogP4.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one (CID 4987741) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CCSCc2ccccc2F)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The InChIKey is ZVMAMXBAYDOUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2OS/c1-16-6-7-18(22)14-20(16)24-9-11-25(12-10-24)21(26)8-13-27-15-17-4-2-3-5-19(17)23/h2-7,14H,8-13,15H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one has a molecular weight of 406.95 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 4987741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).