3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one

C22H30N4OS — CID 10501072

IUPAC3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCN(CCCCN2CCN(c3cc4ccccc4cn3)CC2)C1=O
InChIInChI=1S/C22H30N4OS/c1-22(2)21(27)26(17-28-22)10-6-5-9-24-11-13-25(14-12-24)20-15-18-7-3-4-8-19(18)16-23-20/h3-4,7-8,15-16H,5-6,9-14,17H2,1-2H3
InChIKeyFBYKATSGAJCQQW-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.45
Rot. Bonds6

About 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one

3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one (PubChem CID 10501072) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
PubChem CID10501072
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)SCN(CCCCN2CCN(c3cc4ccccc4cn3)CC2)C1=O
InChIInChI=1S/C22H30N4OS/c1-22(2)21(27)26(17-28-22)10-6-5-9-24-11-13-25(14-12-24)20-15-18-7-3-4-8-19(18)16-23-20/h3-4,7-8,15-16H,5-6,9-14,17H2,1-2H3
InChIKeyFBYKATSGAJCQQW-UHFFFAOYSA-N
XLogP3.45
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.45
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-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one (CID 10501072) is 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one is CC1(C)SCN(CCCCN2CCN(c3cc4ccccc4cn3)CC2)C1=O.
What is the InChIKey of 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
The InChIKey is FBYKATSGAJCQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-22(2)21(27)26(17-28-22)10-6-5-9-24-11-13-25(14-12-24)20-15-18-7-3-4-8-19(18)16-23-20/h3-4,7-8,15-16H,5-6,9-14,17H2,1-2H3.
What are the key properties of 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one?
3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one has a molecular weight of 398.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-isoquinolin-3-ylpiperazin-1-yl)butyl]-5,5-dimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10501072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).