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

C21H25N3O4S — CID 51360653

IUPAC2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CN2CC(N3CCC(c4ccccc4)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C21H25N3O4S/c25-24(26)20-8-6-17(7-9-20)14-23-15-21(16-29(23,27)28)22-12-10-19(11-13-22)18-4-2-1-3-5-18/h1-9,19,21H,10-16H2
InChIKeyOLWOQENKVNMGRX-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.99
Rot. Bonds5

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

2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51360653) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51360653
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CN2CC(N3CCC(c4ccccc4)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C21H25N3O4S/c25-24(26)20-8-6-17(7-9-20)14-23-15-21(16-29(23,27)28)22-12-10-19(11-13-22)18-4-2-1-3-5-18/h1-9,19,21H,10-16H2
InChIKeyOLWOQENKVNMGRX-UHFFFAOYSA-N
XLogP2.99
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 51360653) is 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide is O=[N+]([O-])c1ccc(CN2CC(N3CCC(c4ccccc4)CC3)CS2(=O)=O)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is OLWOQENKVNMGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-24(26)20-8-6-17(7-9-20)14-23-15-21(16-29(23,27)28)22-12-10-19(11-13-22)18-4-2-1-3-5-18/h1-9,19,21H,10-16H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 415.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51360653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).