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

C18H24N6OS — CID 71592581

IUPAC(2R)-5-methyl-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCc1ccc([C@H]2SC(C)C(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1
InChIInChI=1S/C18H24N6OS/c1-12-4-6-14(7-5-12)16-24(15(25)13(2)26-16)18-19-17(20-21-18)23-10-8-22(3)9-11-23/h4-7,13,16H,8-11H2,1-3H3,(H,19,20,21)/t13?,16-/m1/s1
InChIKeyNJBBYQUPDJGYSV-FQNRMIAFSA-N
MW372.50 g/mol
LogP2.03
Rot. Bonds3

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

(2R)-5-methyl-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (PubChem CID 71592581) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is (2R)-5-methyl-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)-5-methyl-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
PubChem CID71592581
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name(2R)-5-methyl-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCc1ccc([C@H]2SC(C)C(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1
InChIInChI=1S/C18H24N6OS/c1-12-4-6-14(7-5-12)16-24(15(25)13(2)26-16)18-19-17(20-21-18)23-10-8-22(3)9-11-23/h4-7,13,16H,8-11H2,1-3H3,(H,19,20,21)/t13?,16-/m1/s1
InChIKeyNJBBYQUPDJGYSV-FQNRMIAFSA-N
XLogP2.03
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-methyl-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)-5-methyl-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (CID 71592581) is (2R)-5-methyl-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)-5-methyl-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)-5-methyl-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]2SC(C)C(=O)N2c2nc(N3CCN(C)CC3)n[nH]2)cc1.
What is the InChIKey of (2R)-5-methyl-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The InChIKey is NJBBYQUPDJGYSV-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-12-4-6-14(7-5-12)16-24(15(25)13(2)26-16)18-19-17(20-21-18)23-10-8-22(3)9-11-23/h4-7,13,16H,8-11H2,1-3H3,(H,19,20,21)/t13?,16-/m1/s1.
What are the key properties of (2R)-5-methyl-2-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
(2R)-5-methyl-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 372.50 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methyl-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 71592581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).