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

C23H30N2O3S — CID 94027306

IUPAC(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(S[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC
InChIInChI=1S/C23H30N2O3S/c1-16-7-6-8-20(17(16)2)24-11-13-25(14-12-24)23(26)18(3)29-19-9-10-21(27-4)22(15-19)28-5/h6-10,15,18H,11-14H2,1-5H3/t18-/m0/s1
InChIKeyXFUOVFIKKNNCLQ-SFHVURJKSA-N
MW414.57 g/mol
LogP4.15
Rot. Bonds6

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

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 94027306) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
PubChem CID94027306
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(S[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC
InChIInChI=1S/C23H30N2O3S/c1-16-7-6-8-20(17(16)2)24-11-13-25(14-12-24)23(26)18(3)29-19-9-10-21(27-4)22(15-19)28-5/h6-10,15,18H,11-14H2,1-5H3/t18-/m0/s1
InChIKeyXFUOVFIKKNNCLQ-SFHVURJKSA-N
XLogP4.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 43904564
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde
CID 43916108
2-(3,4-dimethoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 43885604
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
2-[(3,4-dimethoxyphenyl)methylamino]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109003043
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
N-[(3,4-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 9155543
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108891424
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530720
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one (CID 94027306) is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one is COc1ccc(S[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XFUOVFIKKNNCLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16-7-6-8-20(17(16)2)24-11-13-25(14-12-24)23(26)18(3)29-19-9-10-21(27-4)22(15-19)28-5/h6-10,15,18H,11-14H2,1-5H3/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 414.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 94027306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).