4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium

C29H44FN2OS+ — CID 170405316

IUPAC4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium
SMILESCCc1csc(C(C)(C)C2CCN(C(C)C)CC2)[n+]1CC(C)c1cccc([C@@H]2CCCO2)c1F
InChIInChI=1S/C29H44FN2OS/c1-7-23-19-34-28(29(5,6)22-13-15-31(16-14-22)20(2)3)32(23)18-21(4)24-10-8-11-25(27(24)30)26-12-9-17-33-26/h8,10-11,19-22,26H,7,9,12-18H2,1-6H3/q+1/t21?,26-/m0/s1
InChIKeyLTFNQEDLEJZKRF-UQTORGHUSA-N
MW487.75 g/mol
LogP6.79
Rot. Bonds8

About 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium

4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium (PubChem CID 170405316) has the molecular formula C29H44FN2OS+ and a molecular weight of 487.75 g/mol. Its IUPAC name is 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium
PubChem CID170405316
Molecular FormulaC29H44FN2OS+
Molecular Weight487.75 g/mol
Exact Mass487.32
IUPAC Name4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium
SMILESCCc1csc(C(C)(C)C2CCN(C(C)C)CC2)[n+]1CC(C)c1cccc([C@@H]2CCCO2)c1F
InChIInChI=1S/C29H44FN2OS/c1-7-23-19-34-28(29(5,6)22-13-15-31(16-14-22)20(2)3)32(23)18-21(4)24-10-8-11-25(27(24)30)26-12-9-17-33-26/h8,10-11,19-22,26H,7,9,12-18H2,1-6H3/q+1/t21?,26-/m0/s1
InChIKeyLTFNQEDLEJZKRF-UQTORGHUSA-N
XLogP6.79
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium?
The IUPAC name of 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium (CID 170405316) is 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium.
What is the SMILES notation for 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium?
The canonical SMILES for 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium is CCc1csc(C(C)(C)C2CCN(C(C)C)CC2)[n+]1CC(C)c1cccc([C@@H]2CCCO2)c1F.
What is the InChIKey of 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium?
The InChIKey is LTFNQEDLEJZKRF-UQTORGHUSA-N. The full InChI is InChI=1S/C29H44FN2OS/c1-7-23-19-34-28(29(5,6)22-13-15-31(16-14-22)20(2)3)32(23)18-21(4)24-10-8-11-25(27(24)30)26-12-9-17-33-26/h8,10-11,19-22,26H,7,9,12-18H2,1-6H3/q+1/t21?,26-/m0/s1.
What are the key properties of 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium?
4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium has a molecular weight of 487.75 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium is sourced from PubChem (CID 170405316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).