2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one

C20H31N3OS2 — CID 10834424

IUPAC2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2CCN(CCCCN3C(=O)CSC3(C)C)CC2)c1
InChIInChI=1S/C20H31N3OS2/c1-20(2)23(19(24)16-26-20)10-5-4-9-21-11-13-22(14-12-21)17-7-6-8-18(15-17)25-3/h6-8,15H,4-5,9-14,16H2,1-3H3
InChIKeyPGGVCCGESXXUMZ-UHFFFAOYSA-N
MW393.62 g/mol
LogP3.62
Rot. Bonds7

About 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one

2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (PubChem CID 10834424) has the molecular formula C20H31N3OS2 and a molecular weight of 393.62 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
PubChem CID10834424
Molecular FormulaC20H31N3OS2
Molecular Weight393.62 g/mol
Exact Mass393.19
IUPAC Name2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2CCN(CCCCN3C(=O)CSC3(C)C)CC2)c1
InChIInChI=1S/C20H31N3OS2/c1-20(2)23(19(24)16-26-20)10-5-4-9-21-11-13-22(14-12-21)17-7-6-8-18(15-17)25-3/h6-8,15H,4-5,9-14,16H2,1-3H3
InChIKeyPGGVCCGESXXUMZ-UHFFFAOYSA-N
XLogP3.62
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (CID 10834424) is 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is CSc1cccc(N2CCN(CCCCN3C(=O)CSC3(C)C)CC2)c1.
What is the InChIKey of 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The InChIKey is PGGVCCGESXXUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS2/c1-20(2)23(19(24)16-26-20)10-5-4-9-21-11-13-22(14-12-21)17-7-6-8-18(15-17)25-3/h6-8,15H,4-5,9-14,16H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one has a molecular weight of 393.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[4-(3-methylsulfanylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10834424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).