2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone

C18H25N3O2S — CID 110814539

IUPAC2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCN(C(=O)C3CSCN3)CC2)c(C)c1
InChIInChI=1S/C18H25N3O2S/c1-13-3-4-15(14(2)9-13)10-17(22)20-5-7-21(8-6-20)18(23)16-11-24-12-19-16/h3-4,9,16,19H,5-8,10-12H2,1-2H3
InChIKeyVPJCTAVVLYRNTO-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.18
Rot. Bonds3

About 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone

2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 110814539) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID110814539
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCN(C(=O)C3CSCN3)CC2)c(C)c1
InChIInChI=1S/C18H25N3O2S/c1-13-3-4-15(14(2)9-13)10-17(22)20-5-7-21(8-6-20)18(23)16-11-24-12-19-16/h3-4,9,16,19H,5-8,10-12H2,1-2H3
InChIKeyVPJCTAVVLYRNTO-UHFFFAOYSA-N
XLogP1.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone (CID 110814539) is 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCN(C(=O)C3CSCN3)CC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is VPJCTAVVLYRNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13-3-4-15(14(2)9-13)10-17(22)20-5-7-21(8-6-20)18(23)16-11-24-12-19-16/h3-4,9,16,19H,5-8,10-12H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone?
2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 347.48 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110814539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).