2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one

C17H20N6O3S — CID 56839847

IUPAC2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCN1CCN(c2n[nH]c(N3C(=O)CSC3c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C17H20N6O3S/c1-21-4-6-22(7-5-21)16-18-17(20-19-16)23-14(24)9-27-15(23)11-2-3-12-13(8-11)26-10-25-12/h2-3,8,15H,4-7,9-10H2,1H3,(H,18,19,20)
InChIKeyVGYIFNZBRBGYMU-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.06
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one

2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (PubChem CID 56839847) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
PubChem CID56839847
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCN1CCN(c2n[nH]c(N3C(=O)CSC3c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C17H20N6O3S/c1-21-4-6-22(7-5-21)16-18-17(20-19-16)23-14(24)9-27-15(23)11-2-3-12-13(8-11)26-10-25-12/h2-3,8,15H,4-7,9-10H2,1H3,(H,18,19,20)
InChIKeyVGYIFNZBRBGYMU-UHFFFAOYSA-N
XLogP1.06
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (CID 56839847) is 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is CN1CCN(c2n[nH]c(N3C(=O)CSC3c3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The InChIKey is VGYIFNZBRBGYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-21-4-6-22(7-5-21)16-18-17(20-19-16)23-14(24)9-27-15(23)11-2-3-12-13(8-11)26-10-25-12/h2-3,8,15H,4-7,9-10H2,1H3,(H,18,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one has a molecular weight of 388.45 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 56839847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).