4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde

C16H22N2O4S — CID 43916108

IUPAC4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(SC(C)C(=O)N2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C16H22N2O4S/c1-12(16(20)18-8-6-17(11-19)7-9-18)23-13-4-5-14(21-2)15(10-13)22-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyGTWFSJNLVATYRI-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.49
Rot. Bonds6

About 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde

4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde (PubChem CID 43916108) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde
PubChem CID43916108
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(SC(C)C(=O)N2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C16H22N2O4S/c1-12(16(20)18-8-6-17(11-19)7-9-18)23-13-4-5-14(21-2)15(10-13)22-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyGTWFSJNLVATYRI-UHFFFAOYSA-N
XLogP1.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 43885604
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
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 94027306
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 132762267
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N,N-dimethylpropanamide
CID 28635203
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
CID 925146
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde (CID 43916108) is 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde is COc1ccc(SC(C)C(=O)N2CCN(C=O)CC2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde?
The InChIKey is GTWFSJNLVATYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12(16(20)18-8-6-17(11-19)7-9-18)23-13-4-5-14(21-2)15(10-13)22-3/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde?
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde has a molecular weight of 338.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 43916108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).