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

C19H26N4OS2 — CID 10739172

IUPAC3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCC1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIInChI=1S/C19H26N4OS2/c1-15-19(24)23(14-25-15)9-5-4-8-21-10-12-22(13-11-21)18-16-6-2-3-7-17(16)26-20-18/h2-3,6-7,15H,4-5,8-14H2,1H3
InChIKeyQMGPSYFJSYOZRC-UHFFFAOYSA-N
MW390.58 g/mol
LogP3.12
Rot. Bonds6

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

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 10739172) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one
PubChem CID10739172
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCC1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIInChI=1S/C19H26N4OS2/c1-15-19(24)23(14-25-15)9-5-4-8-21-10-12-22(13-11-21)18-16-6-2-3-7-17(16)26-20-18/h2-3,6-7,15H,4-5,8-14H2,1H3
InChIKeyQMGPSYFJSYOZRC-UHFFFAOYSA-N
XLogP3.12
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one (CID 10739172) is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one is CC1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O.
What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is QMGPSYFJSYOZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-15-19(24)23(14-25-15)9-5-4-8-21-10-12-22(13-11-21)18-16-6-2-3-7-17(16)26-20-18/h2-3,6-7,15H,4-5,8-14H2,1H3.
What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one?
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 390.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10739172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).