2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C21H25FN2O3S — CID 43904564

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C21H25FN2O3S/c1-15(28-18-8-9-19(26-2)20(14-18)27-3)21(25)24-12-10-23(11-13-24)17-6-4-16(22)5-7-17/h4-9,14-15H,10-13H2,1-3H3
InChIKeyVXIQYNVJBOXTKW-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.67
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 43904564) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID43904564
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C21H25FN2O3S/c1-15(28-18-8-9-19(26-2)20(14-18)27-3)21(25)24-12-10-23(11-13-24)17-6-4-16(22)5-7-17/h4-9,14-15H,10-13H2,1-3H3
InChIKeyVXIQYNVJBOXTKW-UHFFFAOYSA-N
XLogP3.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46771977
2-(3,4-dimethoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 43885604
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde
CID 43916108
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 94027306
N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 87030237
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 30393573
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-chlorophenyl)sulfanylpropan-1-one
CID 10644381
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 43904564) is 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is COc1ccc(SC(C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is VXIQYNVJBOXTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-15(28-18-8-9-19(26-2)20(14-18)27-3)21(25)24-12-10-23(11-13-24)17-6-4-16(22)5-7-17/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 404.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 43904564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).