4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide

C22H27N3O4S — CID 46902693

IUPAC4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CN2CC(N3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C22H27N3O4S/c26-25(27)21-8-6-20(7-9-21)15-24-16-22(17-30(24,28)29)23-12-10-19(11-13-23)14-18-4-2-1-3-5-18/h1-9,19,22H,10-17H2
InChIKeyVABAYAIZYVCZML-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.06
Rot. Bonds6

About 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide

4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 46902693) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID46902693
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CN2CC(N3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C22H27N3O4S/c26-25(27)21-8-6-20(7-9-21)15-24-16-22(17-30(24,28)29)23-12-10-19(11-13-23)14-18-4-2-1-3-5-18/h1-9,19,22H,10-17H2
InChIKeyVABAYAIZYVCZML-UHFFFAOYSA-N
XLogP3.06
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide (CID 46902693) is 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide is O=[N+]([O-])c1ccc(CN2CC(N3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is VABAYAIZYVCZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c26-25(27)21-8-6-20(7-9-21)15-24-16-22(17-30(24,28)29)23-12-10-19(11-13-23)14-18-4-2-1-3-5-18/h1-9,19,22H,10-17H2.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide?
4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 429.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 46902693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).