1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one

C11H14F2N2OS — CID 134578134

IUPAC1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCC(F)(F)C2)nc1C
InChIInChI=1S/C11H14F2N2OS/c1-3-8(16)9-7(2)14-10(17-9)15-5-4-11(12,13)6-15/h3-6H2,1-2H3
InChIKeyFWCQFXYERWNWCQ-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.89
Rot. Bonds3

About 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one

1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one (PubChem CID 134578134) has the molecular formula C11H14F2N2OS and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one
PubChem CID134578134
Molecular FormulaC11H14F2N2OS
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCC(F)(F)C2)nc1C
InChIInChI=1S/C11H14F2N2OS/c1-3-8(16)9-7(2)14-10(17-9)15-5-4-11(12,13)6-15/h3-6H2,1-2H3
InChIKeyFWCQFXYERWNWCQ-UHFFFAOYSA-N
XLogP2.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one (CID 134578134) is 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one is CCC(=O)c1sc(N2CCC(F)(F)C2)nc1C.
What is the InChIKey of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is FWCQFXYERWNWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2OS/c1-3-8(16)9-7(2)14-10(17-9)15-5-4-11(12,13)6-15/h3-6H2,1-2H3.
What are the key properties of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one?
1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 260.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 134578134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).