3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid

C21H23FN2O6S — CID 162316648

IUPAC3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CC#CCN2CSCC2=O)CC1
InChIInChI=1S/C19H21FN2O2S.C2H2O4/c20-17-5-3-15(4-6-17)19(24)16-7-11-21(12-8-16)9-1-2-10-22-14-25-13-18(22)23;3-1(4)2(5)6/h3-6,16H,7-14H2;(H,3,4)(H,5,6)
InChIKeyJBWLPTDVFWEUBM-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.41
Rot. Bonds4

About 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid

3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid (PubChem CID 162316648) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid.

Molecular Properties

Compound Name3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid
PubChem CID162316648
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CC#CCN2CSCC2=O)CC1
InChIInChI=1S/C19H21FN2O2S.C2H2O4/c20-17-5-3-15(4-6-17)19(24)16-7-11-21(12-8-16)9-1-2-10-22-14-25-13-18(22)23;3-1(4)2(5)6/h3-6,16H,7-14H2;(H,3,4)(H,5,6)
InChIKeyJBWLPTDVFWEUBM-UHFFFAOYSA-N
XLogP1.41
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
CID 3020042
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136
5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-thiazol-2-one
CID 10202833
3-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 25473522
(4-fluorophenyl)-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanone;hydrochloride
CID 120847748
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 23037304
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-3H-indol-2-one
CID 58172370
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
(4-fluorophenyl)-[1-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methanone
CID 57279931
(4-fluorophenyl)-[1-[2-(2-iodophenyl)ethyl]piperidin-4-yl]methanone
CID 11016205
(4-fluorophenyl)-[1-[2-[(1R,3S)-3-methylcyclopentyl]ethyl]piperidin-4-yl]methanone;methane
CID 158052051

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid?
The IUPAC name of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid (CID 162316648) is 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid.
What is the SMILES notation for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid?
The canonical SMILES for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CC#CCN2CSCC2=O)CC1.
What is the InChIKey of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid?
The InChIKey is JBWLPTDVFWEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S.C2H2O4/c20-17-5-3-15(4-6-17)19(24)16-7-11-21(12-8-16)9-1-2-10-22-14-25-13-18(22)23;3-1(4)2(5)6/h3-6,16H,7-14H2;(H,3,4)(H,5,6).
What are the key properties of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid?
3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid has a molecular weight of 450.49 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid is sourced from PubChem (CID 162316648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).