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

C19H26N6O3S — CID 71592436

IUPAC(2R)-2-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@H]2SC(C)C(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1OC
InChIInChI=1S/C19H26N6O3S/c1-12-16(26)25(17(29-12)13-5-6-14(27-3)15(11-13)28-4)19-20-18(21-22-19)24-9-7-23(2)8-10-24/h5-6,11-12,17H,7-10H2,1-4H3,(H,20,21,22)/t12?,17-/m1/s1
InChIKeyFGXFEVKLJUBCIB-RGUGMKFQSA-N
MW418.52 g/mol
LogP1.74
Rot. Bonds5

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

(2R)-2-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (PubChem CID 71592436) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
PubChem CID71592436
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name(2R)-2-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@H]2SC(C)C(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1OC
InChIInChI=1S/C19H26N6O3S/c1-12-16(26)25(17(29-12)13-5-6-14(27-3)15(11-13)28-4)19-20-18(21-22-19)24-9-7-23(2)8-10-24/h5-6,11-12,17H,7-10H2,1-4H3,(H,20,21,22)/t12?,17-/m1/s1
InChIKeyFGXFEVKLJUBCIB-RGUGMKFQSA-N
XLogP1.74
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2108078
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 2200048
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2401418
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
(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-(1,3-benzodioxol-5-yl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiazolidin-4-one
CID 56593512
(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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (CID 71592436) is (2R)-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is COc1ccc([C@H]2SC(C)C(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1OC.
What is the InChIKey of (2R)-2-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The InChIKey is FGXFEVKLJUBCIB-RGUGMKFQSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-12-16(26)25(17(29-12)13-5-6-14(27-3)15(11-13)28-4)19-20-18(21-22-19)24-9-7-23(2)8-10-24/h5-6,11-12,17H,7-10H2,1-4H3,(H,20,21,22)/t12?,17-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
(2R)-2-(3,4-dimethoxyphenyl)-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 418.52 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethoxyphenyl)-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 71592436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).