6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide

C21H20F2N2O2S — CID 171903957

IUPAC6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide
SMILESCC(F)(F)C1CCC(C(=O)NC2c3ccccc3Sc3ccccc32)C(=O)N1
InChIInChI=1S/C21H20F2N2O2S/c1-21(22,23)17-11-10-14(19(26)24-17)20(27)25-18-12-6-2-4-8-15(12)28-16-9-5-3-7-13(16)18/h2-9,14,17-18H,10-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyOJIZBNBEOUAJGP-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.91
Rot. Bonds3

About 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide

6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide (PubChem CID 171903957) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide
PubChem CID171903957
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide
SMILESCC(F)(F)C1CCC(C(=O)NC2c3ccccc3Sc3ccccc32)C(=O)N1
InChIInChI=1S/C21H20F2N2O2S/c1-21(22,23)17-11-10-14(19(26)24-17)20(27)25-18-12-6-2-4-8-15(12)28-16-9-5-3-7-13(16)18/h2-9,14,17-18H,10-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyOJIZBNBEOUAJGP-UHFFFAOYSA-N
XLogP3.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide?
The IUPAC name of 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide (CID 171903957) is 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide.
What is the SMILES notation for 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide?
The canonical SMILES for 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide is CC(F)(F)C1CCC(C(=O)NC2c3ccccc3Sc3ccccc32)C(=O)N1.
What is the InChIKey of 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide?
The InChIKey is OJIZBNBEOUAJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-21(22,23)17-11-10-14(19(26)24-17)20(27)25-18-12-6-2-4-8-15(12)28-16-9-5-3-7-13(16)18/h2-9,14,17-18H,10-11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide?
6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-2-oxo-N-(9H-thioxanthen-9-yl)piperidine-3-carboxamide is sourced from PubChem (CID 171903957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).