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

C20H28N4OS2 — CID 10692629

IUPAC3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H28N4OS2/c1-20(2)24(18(25)15-26-20)10-6-5-9-22-11-13-23(14-12-22)19-16-7-3-4-8-17(16)27-21-19/h3-4,7-8H,5-6,9-15H2,1-2H3
InChIKeyMRZUWBCILLYOGT-UHFFFAOYSA-N
MW404.61 g/mol
LogP3.51
Rot. Bonds6

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

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one (PubChem CID 10692629) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one
PubChem CID10692629
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H28N4OS2/c1-20(2)24(18(25)15-26-20)10-6-5-9-22-11-13-23(14-12-22)19-16-7-3-4-8-17(16)27-21-19/h3-4,7-8H,5-6,9-15H2,1-2H3
InChIKeyMRZUWBCILLYOGT-UHFFFAOYSA-N
XLogP3.51
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one (CID 10692629) is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one is CC1(C)SCC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one?
The InChIKey is MRZUWBCILLYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-20(2)24(18(25)15-26-20)10-6-5-9-22-11-13-23(14-12-22)19-16-7-3-4-8-17(16)27-21-19/h3-4,7-8H,5-6,9-15H2,1-2H3.
What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one?
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one has a molecular weight of 404.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10692629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).