2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

C25H31ClN6O2S — CID 53300540

IUPAC2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cccc(Cl)c5)nn4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C25H31ClN6O2S/c1-20-4-2-5-21(12-20)14-29-8-10-30(11-9-29)25-18-32(35(33,34)19-25)17-24-16-31(28-27-24)15-22-6-3-7-23(26)13-22/h2-7,12-13,16,25H,8-11,14-15,17-19H2,1H3
InChIKeyMPANZZFKNOMOHU-UHFFFAOYSA-N
MW515.08 g/mol
LogP2.62
Rot. Bonds7

About 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300540) has the molecular formula C25H31ClN6O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300540
Molecular FormulaC25H31ClN6O2S
Molecular Weight515.08 g/mol
Exact Mass514.19
IUPAC Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cccc(Cl)c5)nn4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C25H31ClN6O2S/c1-20-4-2-5-21(12-20)14-29-8-10-30(11-9-29)25-18-32(35(33,34)19-25)17-24-16-31(28-27-24)15-22-6-3-7-23(26)13-22/h2-7,12-13,16,25H,8-11,14-15,17-19H2,1H3
InChIKeyMPANZZFKNOMOHU-UHFFFAOYSA-N
XLogP2.62
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 53300540) is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cccc(Cl)c5)nn4)S(=O)(=O)C3)CC2)c1.
What is the InChIKey of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is MPANZZFKNOMOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2S/c1-20-4-2-5-21(12-20)14-29-8-10-30(11-9-29)25-18-32(35(33,34)19-25)17-24-16-31(28-27-24)15-22-6-3-7-23(26)13-22/h2-7,12-13,16,25H,8-11,14-15,17-19H2,1H3.
What are the key properties of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 515.08 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).