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

C22H35N3OS — CID 10572440

IUPAC2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCc1cccc(N2CCN(CCCCN3C(=O)C(C)(C)SC3(C)C)CC2)c1
InChIInChI=1S/C22H35N3OS/c1-18-9-8-10-19(17-18)24-15-13-23(14-16-24)11-6-7-12-25-20(26)21(2,3)27-22(25,4)5/h8-10,17H,6-7,11-16H2,1-5H3
InChIKeyNXIBWRISYQVGKI-UHFFFAOYSA-N
MW389.61 g/mol
LogP3.99
Rot. Bonds6

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

2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (PubChem CID 10572440) has the molecular formula C22H35N3OS and a molecular weight of 389.61 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
PubChem CID10572440
Molecular FormulaC22H35N3OS
Molecular Weight389.61 g/mol
Exact Mass389.25
IUPAC Name2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCc1cccc(N2CCN(CCCCN3C(=O)C(C)(C)SC3(C)C)CC2)c1
InChIInChI=1S/C22H35N3OS/c1-18-9-8-10-19(17-18)24-15-13-23(14-16-24)11-6-7-12-25-20(26)21(2,3)27-22(25,4)5/h8-10,17H,6-7,11-16H2,1-5H3
InChIKeyNXIBWRISYQVGKI-UHFFFAOYSA-N
XLogP3.99
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 53.99
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 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (CID 10572440) is 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is Cc1cccc(N2CCN(CCCCN3C(=O)C(C)(C)SC3(C)C)CC2)c1.
What is the InChIKey of 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The InChIKey is NXIBWRISYQVGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3OS/c1-18-9-8-10-19(17-18)24-15-13-23(14-16-24)11-6-7-12-25-20(26)21(2,3)27-22(25,4)5/h8-10,17H,6-7,11-16H2,1-5H3.
What are the key properties of 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one has a molecular weight of 389.61 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10572440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).