5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one

C20H31N3OS — CID 10666322

IUPAC5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1CCN(CCCCN2CSC(C)(C)C2=O)CC1
InChIInChI=1S/C20H31N3OS/c1-17-8-4-5-9-18(17)22-14-12-21(13-15-22)10-6-7-11-23-16-25-20(2,3)19(23)24/h4-5,8-9H,6-7,10-16H2,1-3H3
InChIKeyXTVSAOCUGHTFMT-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.21
Rot. Bonds6

About 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one

5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (PubChem CID 10666322) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
PubChem CID10666322
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1CCN(CCCCN2CSC(C)(C)C2=O)CC1
InChIInChI=1S/C20H31N3OS/c1-17-8-4-5-9-18(17)22-14-12-21(13-15-22)10-6-7-11-23-16-25-20(2,3)19(23)24/h4-5,8-9H,6-7,10-16H2,1-3H3
InChIKeyXTVSAOCUGHTFMT-UHFFFAOYSA-N
XLogP3.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (CID 10666322) is 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is Cc1ccccc1N1CCN(CCCCN2CSC(C)(C)C2=O)CC1.
What is the InChIKey of 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The InChIKey is XTVSAOCUGHTFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-17-8-4-5-9-18(17)22-14-12-21(13-15-22)10-6-7-11-23-16-25-20(2,3)19(23)24/h4-5,8-9H,6-7,10-16H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one has a molecular weight of 361.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10666322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).