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

C17H22N6OS — CID 71592579

IUPAC(2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCc1ccc([C@H]2SCC(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1
InChIInChI=1S/C17H22N6OS/c1-12-3-5-13(6-4-12)15-23(14(24)11-25-15)17-18-16(19-20-17)22-9-7-21(2)8-10-22/h3-6,15H,7-11H2,1-2H3,(H,18,19,20)/t15-/m1/s1
InChIKeyACPRYRAABPGOPM-OAHLLOKOSA-N
MW358.47 g/mol
LogP1.64
Rot. Bonds3

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

(2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (PubChem CID 71592579) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
PubChem CID71592579
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name(2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCc1ccc([C@H]2SCC(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1
InChIInChI=1S/C17H22N6OS/c1-12-3-5-13(6-4-12)15-23(14(24)11-25-15)17-18-16(19-20-17)22-9-7-21(2)8-10-22/h3-6,15H,7-11H2,1-2H3,(H,18,19,20)/t15-/m1/s1
InChIKeyACPRYRAABPGOPM-OAHLLOKOSA-N
XLogP1.64
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (CID 71592579) is (2R)-2-(4-methylphenyl)-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-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is Cc1ccc([C@H]2SCC(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The InChIKey is ACPRYRAABPGOPM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-12-3-5-13(6-4-12)15-23(14(24)11-25-15)17-18-16(19-20-17)22-9-7-21(2)8-10-22/h3-6,15H,7-11H2,1-2H3,(H,18,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
(2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one has a molecular weight of 358.47 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 71592579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).