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

C18H27N3O2S — CID 10569822

IUPAC3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCOc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
InChIInChI=1S/C18H27N3O2S/c1-23-17-6-4-5-16(13-17)20-11-9-19(10-12-20)7-2-3-8-21-15-24-14-18(21)22/h4-6,13H,2-3,7-12,14-15H2,1H3
InChIKeyXIRFEUQHJWCXCM-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.13
Rot. Bonds7

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

3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (PubChem CID 10569822) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
PubChem CID10569822
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCOc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
InChIInChI=1S/C18H27N3O2S/c1-23-17-6-4-5-16(13-17)20-11-9-19(10-12-20)7-2-3-8-21-15-24-14-18(21)22/h4-6,13H,2-3,7-12,14-15H2,1H3
InChIKeyXIRFEUQHJWCXCM-UHFFFAOYSA-N
XLogP2.13
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (CID 10569822) is 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is COc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1.
What is the InChIKey of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The InChIKey is XIRFEUQHJWCXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-23-17-6-4-5-16(13-17)20-11-9-19(10-12-20)7-2-3-8-21-15-24-14-18(21)22/h4-6,13H,2-3,7-12,14-15H2,1H3.
What are the key properties of 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one has a molecular weight of 349.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10569822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).