2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C29H26F3N3O2S2 — CID 59208676

IUPAC2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1cccc(C(F)(F)F)c1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1
InChIInChI=1S/C29H26F3N3O2S2/c30-29(31,32)21-6-3-5-20(17-21)23-8-1-2-9-24(23)33-27(36)25-18-39-28(34-25)19-12-14-35(15-13-19)26(38)11-10-22-7-4-16-37-22/h1-9,16-19H,10-15H2,(H,33,36)
InChIKeyXYWSQZLIYJTONR-UHFFFAOYSA-N
MW569.67 g/mol
LogP7.81
Rot. Bonds7

About 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59208676) has the molecular formula C29H26F3N3O2S2 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59208676
Molecular FormulaC29H26F3N3O2S2
Molecular Weight569.67 g/mol
Exact Mass569.14
IUPAC Name2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1cccc(C(F)(F)F)c1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1
InChIInChI=1S/C29H26F3N3O2S2/c30-29(31,32)21-6-3-5-20(17-21)23-8-1-2-9-24(23)33-27(36)25-18-39-28(34-25)19-12-14-35(15-13-19)26(38)11-10-22-7-4-16-37-22/h1-9,16-19H,10-15H2,(H,33,36)
InChIKeyXYWSQZLIYJTONR-UHFFFAOYSA-N
XLogP7.81
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59208676) is 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1cccc(C(F)(F)F)c1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1.
What is the InChIKey of 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XYWSQZLIYJTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2S2/c30-29(31,32)21-6-3-5-20(17-21)23-8-1-2-9-24(23)33-27(36)25-18-39-28(34-25)19-12-14-35(15-13-19)26(38)11-10-22-7-4-16-37-22/h1-9,16-19H,10-15H2,(H,33,36).
What are the key properties of 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).