3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one

C19H24N6O4S — CID 23326470

IUPAC3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one
SMILESCC1NC(=O)NN=C1c1ccc2sc(=O)n(CC(=O)N3CCN(CCO)CC3)c2c1
InChIInChI=1S/C19H24N6O4S/c1-12-17(21-22-18(28)20-12)13-2-3-15-14(10-13)25(19(29)30-15)11-16(27)24-6-4-23(5-7-24)8-9-26/h2-3,10,12,26H,4-9,11H2,1H3,(H2,20,22,28)
InChIKeyCPEGQDVFURPNGR-UHFFFAOYSA-N
MW432.51 g/mol
LogP-0.40
Rot. Bonds5

About 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one

3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one (PubChem CID 23326470) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one
PubChem CID23326470
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one
SMILESCC1NC(=O)NN=C1c1ccc2sc(=O)n(CC(=O)N3CCN(CCO)CC3)c2c1
InChIInChI=1S/C19H24N6O4S/c1-12-17(21-22-18(28)20-12)13-2-3-15-14(10-13)25(19(29)30-15)11-16(27)24-6-4-23(5-7-24)8-9-26/h2-3,10,12,26H,4-9,11H2,1H3,(H2,20,22,28)
InChIKeyCPEGQDVFURPNGR-UHFFFAOYSA-N
XLogP-0.40
TPSA119.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one (CID 23326470) is 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one is CC1NC(=O)NN=C1c1ccc2sc(=O)n(CC(=O)N3CCN(CCO)CC3)c2c1.
What is the InChIKey of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one?
The InChIKey is CPEGQDVFURPNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-12-17(21-22-18(28)20-12)13-2-3-15-14(10-13)25(19(29)30-15)11-16(27)24-6-4-23(5-7-24)8-9-26/h2-3,10,12,26H,4-9,11H2,1H3,(H2,20,22,28).
What are the key properties of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one?
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one has a molecular weight of 432.51 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 23326470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).