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

C18H24N6O3S — CID 71592435

IUPAC(2R)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@H]2SCC(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1OC
InChIInChI=1S/C18H24N6O3S/c1-22-6-8-23(9-7-22)17-19-18(21-20-17)24-15(25)11-28-16(24)12-4-5-13(26-2)14(10-12)27-3/h4-5,10,16H,6-9,11H2,1-3H3,(H,19,20,21)/t16-/m1/s1
InChIKeyVMHRNHBPYRPSAZ-MRXNPFEDSA-N
MW404.50 g/mol
LogP1.35
Rot. Bonds5

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

(2R)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (PubChem CID 71592435) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxyphenyl)-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)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
PubChem CID71592435
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name(2R)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@H]2SCC(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1OC
InChIInChI=1S/C18H24N6O3S/c1-22-6-8-23(9-7-22)17-19-18(21-20-17)24-15(25)11-28-16(24)12-4-5-13(26-2)14(10-12)27-3/h4-5,10,16H,6-9,11H2,1-3H3,(H,19,20,21)/t16-/m1/s1
InChIKeyVMHRNHBPYRPSAZ-MRXNPFEDSA-N
XLogP1.35
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-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)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (CID 71592435) is (2R)-2-(3,4-dimethoxyphenyl)-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)-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)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is COc1ccc([C@H]2SCC(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1OC.
What is the InChIKey of (2R)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The InChIKey is VMHRNHBPYRPSAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-22-6-8-23(9-7-22)17-19-18(21-20-17)24-15(25)11-28-16(24)12-4-5-13(26-2)14(10-12)27-3/h4-5,10,16H,6-9,11H2,1-3H3,(H,19,20,21)/t16-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
(2R)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one has a molecular weight of 404.50 g/mol, XLogP of 1.35, 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)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 71592435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).