2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide

C20H29N5O2S — CID 53301415

IUPAC2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
SMILESCc1cc(C)cc(Cn2cc(CN3CC(N4CCCCC4)CS3(=O)=O)nn2)c1
InChIInChI=1S/C20H29N5O2S/c1-16-8-17(2)10-18(9-16)11-24-12-19(21-22-24)13-25-14-20(15-28(25,26)27)23-6-4-3-5-7-23/h8-10,12,20H,3-7,11,13-15H2,1-2H3
InChIKeyVBTVRKDOLAOJSC-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.94
Rot. Bonds5

About 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide

2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide (PubChem CID 53301415) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
PubChem CID53301415
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
SMILESCc1cc(C)cc(Cn2cc(CN3CC(N4CCCCC4)CS3(=O)=O)nn2)c1
InChIInChI=1S/C20H29N5O2S/c1-16-8-17(2)10-18(9-16)11-24-12-19(21-22-24)13-25-14-20(15-28(25,26)27)23-6-4-3-5-7-23/h8-10,12,20H,3-7,11,13-15H2,1-2H3
InChIKeyVBTVRKDOLAOJSC-UHFFFAOYSA-N
XLogP1.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide (CID 53301415) is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide is Cc1cc(C)cc(Cn2cc(CN3CC(N4CCCCC4)CS3(=O)=O)nn2)c1.
What is the InChIKey of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is VBTVRKDOLAOJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-16-8-17(2)10-18(9-16)11-24-12-19(21-22-24)13-25-14-20(15-28(25,26)27)23-6-4-3-5-7-23/h8-10,12,20H,3-7,11,13-15H2,1-2H3.
What are the key properties of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 403.55 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53301415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).