1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone

C20H24N2O2S — CID 23906308

IUPAC1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCOc1cccc(CN2CCN(C(=O)CSc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O2S/c1-24-18-7-5-6-17(14-18)15-21-10-12-22(13-11-21)20(23)16-25-19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3
InChIKeyPDUPAZKHCUWNPG-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.13
Rot. Bonds6

About 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 23906308) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID23906308
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCOc1cccc(CN2CCN(C(=O)CSc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O2S/c1-24-18-7-5-6-17(14-18)15-21-10-12-22(13-11-21)20(23)16-25-19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3
InChIKeyPDUPAZKHCUWNPG-UHFFFAOYSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 11071091
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-[(3-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-4-carboxamide
CID 43920642
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 28811034
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
CID 109026905
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone (CID 23906308) is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone is COc1cccc(CN2CCN(C(=O)CSc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is PDUPAZKHCUWNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-24-18-7-5-6-17(14-18)15-21-10-12-22(13-11-21)20(23)16-25-19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 356.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 23906308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).