5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

C23H22F2N2O3S — CID 58565958

IUPAC5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(O[C@H]4CCCN(c5cc(F)cc(F)c5)C4)ccc32)S1
InChIInChI=1S/C23H22F2N2O3S/c24-14-9-15(25)11-16(10-14)27-7-1-2-18(12-27)30-17-4-6-19-13(8-17)3-5-20(19)21-22(28)26-23(29)31-21/h4,6,8-11,18,20-21H,1-3,5,7,12H2,(H,26,28,29)/t18-,20+,21?/m0/s1
InChIKeyBABTXWGXHVLZFI-PALXJHBUSA-N
MW444.50 g/mol
LogP4.39
Rot. Bonds4

About 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 58565958) has the molecular formula C23H22F2N2O3S and a molecular weight of 444.50 g/mol. Its IUPAC name is 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID58565958
Molecular FormulaC23H22F2N2O3S
Molecular Weight444.50 g/mol
Exact Mass444.13
IUPAC Name5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(O[C@H]4CCCN(c5cc(F)cc(F)c5)C4)ccc32)S1
InChIInChI=1S/C23H22F2N2O3S/c24-14-9-15(25)11-16(10-14)27-7-1-2-18(12-27)30-17-4-6-19-13(8-17)3-5-20(19)21-22(28)26-23(29)31-21/h4,6,8-11,18,20-21H,1-3,5,7,12H2,(H,26,28,29)/t18-,20+,21?/m0/s1
InChIKeyBABTXWGXHVLZFI-PALXJHBUSA-N
XLogP4.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 58565958) is 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C([C@@H]2CCc3cc(O[C@H]4CCCN(c5cc(F)cc(F)c5)C4)ccc32)S1.
What is the InChIKey of 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BABTXWGXHVLZFI-PALXJHBUSA-N. The full InChI is InChI=1S/C23H22F2N2O3S/c24-14-9-15(25)11-16(10-14)27-7-1-2-18(12-27)30-17-4-6-19-13(8-17)3-5-20(19)21-22(28)26-23(29)31-21/h4,6,8-11,18,20-21H,1-3,5,7,12H2,(H,26,28,29)/t18-,20+,21?/m0/s1.
What are the key properties of 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 444.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[(3S)-1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58565958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).