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

C23H34ClN7O2S — CID 156602609

IUPAC2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCC(N2CCN(C3CN(Cc4cn(Cc5cccc(Cl)c5)nn4)S(=O)(=O)C3)CC2)CC1
InChIInChI=1S/C23H34ClN7O2S/c1-27-7-5-22(6-8-27)28-9-11-29(12-10-28)23-17-31(34(32,33)18-23)16-21-15-30(26-25-21)14-19-3-2-4-20(24)13-19/h2-4,13,15,22-23H,5-12,14,16-18H2,1H3
InChIKeyBIBSOSBVTFQEIS-UHFFFAOYSA-N
MW508.09 g/mol
LogP1.21
Rot. Bonds6

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

2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 156602609) has the molecular formula C23H34ClN7O2S and a molecular weight of 508.09 g/mol. Its IUPAC name is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID156602609
Molecular FormulaC23H34ClN7O2S
Molecular Weight508.09 g/mol
Exact Mass507.22
IUPAC Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCC(N2CCN(C3CN(Cc4cn(Cc5cccc(Cl)c5)nn4)S(=O)(=O)C3)CC2)CC1
InChIInChI=1S/C23H34ClN7O2S/c1-27-7-5-22(6-8-27)28-9-11-29(12-10-28)23-17-31(34(32,33)18-23)16-21-15-30(26-25-21)14-19-3-2-4-20(24)13-19/h2-4,13,15,22-23H,5-12,14,16-18H2,1H3
InChIKeyBIBSOSBVTFQEIS-UHFFFAOYSA-N
XLogP1.21
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.09
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 156602609) is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is CN1CCC(N2CCN(C3CN(Cc4cn(Cc5cccc(Cl)c5)nn4)S(=O)(=O)C3)CC2)CC1.
What is the InChIKey of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is BIBSOSBVTFQEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN7O2S/c1-27-7-5-22(6-8-27)28-9-11-29(12-10-28)23-17-31(34(32,33)18-23)16-21-15-30(26-25-21)14-19-3-2-4-20(24)13-19/h2-4,13,15,22-23H,5-12,14,16-18H2,1H3.
What are the key properties of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 508.09 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 156602609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).