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

C19H28ClN3OS — CID 11794256

IUPAC3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCC(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H28ClN3OS/c1-19(2)23(18(24)15-25-19)9-4-3-8-21-10-12-22(13-11-21)17-7-5-6-16(20)14-17/h5-7,14H,3-4,8-13,15H2,1-2H3
InChIKeyGDXNZCBYCYZCGF-UHFFFAOYSA-N
MW381.97 g/mol
LogP3.55
Rot. Bonds6

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

3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one (PubChem CID 11794256) has the molecular formula C19H28ClN3OS and a molecular weight of 381.97 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one
PubChem CID11794256
Molecular FormulaC19H28ClN3OS
Molecular Weight381.97 g/mol
Exact Mass381.16
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCC(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H28ClN3OS/c1-19(2)23(18(24)15-25-19)9-4-3-8-21-10-12-22(13-11-21)17-7-5-6-16(20)14-17/h5-7,14H,3-4,8-13,15H2,1-2H3
InChIKeyGDXNZCBYCYZCGF-UHFFFAOYSA-N
XLogP3.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.97
LogP ≤ 53.55
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-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one (CID 11794256) is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one is CC1(C)SCC(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one?
The InChIKey is GDXNZCBYCYZCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3OS/c1-19(2)23(18(24)15-25-19)9-4-3-8-21-10-12-22(13-11-21)17-7-5-6-16(20)14-17/h5-7,14H,3-4,8-13,15H2,1-2H3.
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one?
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one has a molecular weight of 381.97 g/mol, XLogP of 3.55, 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-chlorophenyl)piperazin-1-yl]butyl]-2,2-dimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 11794256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).