2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole

C16H19FN2O3S2 — CID 174728428

IUPAC2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(OCc2csc(C3CCN(F)CC3)n2)cc1
InChIInChI=1S/C16H19FN2O3S2/c1-24(20,21)15-4-2-14(3-5-15)22-10-13-11-23-16(18-13)12-6-8-19(17)9-7-12/h2-5,11-12H,6-10H2,1H3
InChIKeyXWTRYWLIXIEIIG-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.19
Rot. Bonds5

About 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole

2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole (PubChem CID 174728428) has the molecular formula C16H19FN2O3S2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
PubChem CID174728428
Molecular FormulaC16H19FN2O3S2
Molecular Weight370.47 g/mol
Exact Mass370.08
IUPAC Name2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(OCc2csc(C3CCN(F)CC3)n2)cc1
InChIInChI=1S/C16H19FN2O3S2/c1-24(20,21)15-4-2-14(3-5-15)22-10-13-11-23-16(18-13)12-6-8-19(17)9-7-12/h2-5,11-12H,6-10H2,1H3
InChIKeyXWTRYWLIXIEIIG-UHFFFAOYSA-N
XLogP3.19
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole (CID 174728428) is 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole is CS(=O)(=O)c1ccc(OCc2csc(C3CCN(F)CC3)n2)cc1.
What is the InChIKey of 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
The InChIKey is XWTRYWLIXIEIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S2/c1-24(20,21)15-4-2-14(3-5-15)22-10-13-11-23-16(18-13)12-6-8-19(17)9-7-12/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole?
2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole has a molecular weight of 370.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoropiperidin-4-yl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 174728428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).