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

C18H27N3OS — CID 10759099

IUPAC3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
InChIInChI=1S/C18H27N3OS/c1-16-5-4-6-17(13-16)20-11-9-19(10-12-20)7-2-3-8-21-15-23-14-18(21)22/h4-6,13H,2-3,7-12,14-15H2,1H3
InChIKeyKARSQFDNXAMHMU-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.43
Rot. Bonds6

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

3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (PubChem CID 10759099) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
PubChem CID10759099
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
InChIInChI=1S/C18H27N3OS/c1-16-5-4-6-17(13-16)20-11-9-19(10-12-20)7-2-3-8-21-15-23-14-18(21)22/h4-6,13H,2-3,7-12,14-15H2,1H3
InChIKeyKARSQFDNXAMHMU-UHFFFAOYSA-N
XLogP2.43
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.43
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 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (CID 10759099) is 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is Cc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1.
What is the InChIKey of 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The InChIKey is KARSQFDNXAMHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-16-5-4-6-17(13-16)20-11-9-19(10-12-20)7-2-3-8-21-15-23-14-18(21)22/h4-6,13H,2-3,7-12,14-15H2,1H3.
What are the key properties of 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one has a molecular weight of 333.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10759099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).