5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole

C16H14F2N2S — CID 58227484

IUPAC5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole
SMILESFC1(F)CCN(Cc2cnc(C#Cc3ccccc3)s2)C1
InChIInChI=1S/C16H14F2N2S/c17-16(18)8-9-20(12-16)11-14-10-19-15(21-14)7-6-13-4-2-1-3-5-13/h1-5,10H,8-9,11-12H2
InChIKeyAGXNVZLNEHFYAV-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.38
Rot. Bonds2

About 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole

5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole (PubChem CID 58227484) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole
PubChem CID58227484
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole
SMILESFC1(F)CCN(Cc2cnc(C#Cc3ccccc3)s2)C1
InChIInChI=1S/C16H14F2N2S/c17-16(18)8-9-20(12-16)11-14-10-19-15(21-14)7-6-13-4-2-1-3-5-13/h1-5,10H,8-9,11-12H2
InChIKeyAGXNVZLNEHFYAV-UHFFFAOYSA-N
XLogP3.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole?
The IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole (CID 58227484) is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole.
What is the SMILES notation for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole?
The canonical SMILES for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole is FC1(F)CCN(Cc2cnc(C#Cc3ccccc3)s2)C1.
What is the InChIKey of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole?
The InChIKey is AGXNVZLNEHFYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c17-16(18)8-9-20(12-16)11-14-10-19-15(21-14)7-6-13-4-2-1-3-5-13/h1-5,10H,8-9,11-12H2.
What are the key properties of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole?
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole has a molecular weight of 304.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(2-phenylethynyl)-1,3-thiazole is sourced from PubChem (CID 58227484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).