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

C18H22N6O3S — CID 56593512

IUPAC(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCC1S[C@H](c2ccc3c(c2)OCO3)N(c2nc(N3CCN(C)CC3)n[nH]2)C1=O
InChIInChI=1S/C18H22N6O3S/c1-11-15(25)24(16(28-11)12-3-4-13-14(9-12)27-10-26-13)18-19-17(20-21-18)23-7-5-22(2)6-8-23/h3-4,9,11,16H,5-8,10H2,1-2H3,(H,19,20,21)/t11?,16-/m1/s1
InChIKeyXPYJELUENVADAL-WVQRXBFSSA-N
MW402.48 g/mol
LogP1.45
Rot. Bonds3

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

(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (PubChem CID 56593512) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
PubChem CID56593512
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCC1S[C@H](c2ccc3c(c2)OCO3)N(c2nc(N3CCN(C)CC3)n[nH]2)C1=O
InChIInChI=1S/C18H22N6O3S/c1-11-15(25)24(16(28-11)12-3-4-13-14(9-12)27-10-26-13)18-19-17(20-21-18)23-7-5-22(2)6-8-23/h3-4,9,11,16H,5-8,10H2,1-2H3,(H,19,20,21)/t11?,16-/m1/s1
InChIKeyXPYJELUENVADAL-WVQRXBFSSA-N
XLogP1.45
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((5,6-dimethyl-7-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135732136
2-(1,3-benzodioxol-5-yl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one
CID 56839618
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
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((7-oxo-5-propyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135732035
(2R)-2-(1,3-benzodioxol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiazolidin-4-one
CID 56593511
(2R)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiazolidin-4-one
CID 71592435
(2R)-2-(1,3-benzodioxol-5-yl)-3-(3-morpholino-1H-1,2,4-triazol-5-yl)thiazolidin-4-one
CID 56593509
(2R)-2-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiazolidin-4-one
CID 71592436
(2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholino-1H-1,2,4-triazol-5-yl)thiazolidin-4-one
CID 71592543
(2R)-2-(3,4-dimethoxyphenyl)-5-methyl-3-(3-morpholino-1H-1,2,4-triazol-5-yl)thiazolidin-4-one
CID 71592573
(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-(3-morpholino-1H-1,2,4-triazol-5-yl)thiazolidin-4-one
CID 71592574

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (CID 56593512) is (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is CC1S[C@H](c2ccc3c(c2)OCO3)N(c2nc(N3CCN(C)CC3)n[nH]2)C1=O.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The InChIKey is XPYJELUENVADAL-WVQRXBFSSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-11-15(25)24(16(28-11)12-3-4-13-14(9-12)27-10-26-13)18-19-17(20-21-18)23-7-5-22(2)6-8-23/h3-4,9,11,16H,5-8,10H2,1-2H3,(H,19,20,21)/t11?,16-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
(2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one has a molecular weight of 402.48 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 56593512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).