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

C12H16F2N2OS — CID 118673399

IUPAC1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one
SMILESCc1nc(N2CCC(F)(F)C2)sc1C(=O)C(C)C
InChIInChI=1S/C12H16F2N2OS/c1-7(2)9(17)10-8(3)15-11(18-10)16-5-4-12(13,14)6-16/h7H,4-6H2,1-3H3
InChIKeyDYPOELXGJXKGJG-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.14
Rot. Bonds3

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

1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one (PubChem CID 118673399) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one
PubChem CID118673399
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one
SMILESCc1nc(N2CCC(F)(F)C2)sc1C(=O)C(C)C
InChIInChI=1S/C12H16F2N2OS/c1-7(2)9(17)10-8(3)15-11(18-10)16-5-4-12(13,14)6-16/h7H,4-6H2,1-3H3
InChIKeyDYPOELXGJXKGJG-UHFFFAOYSA-N
XLogP3.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.14
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]-2-methylpropan-1-one?
The IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one (CID 118673399) is 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one is Cc1nc(N2CCC(F)(F)C2)sc1C(=O)C(C)C.
What is the InChIKey of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one?
The InChIKey is DYPOELXGJXKGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-7(2)9(17)10-8(3)15-11(18-10)16-5-4-12(13,14)6-16/h7H,4-6H2,1-3H3.
What are the key properties of 1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one?
1-[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one has a molecular weight of 274.34 g/mol, XLogP of 3.14, 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]-2-methylpropan-1-one is sourced from PubChem (CID 118673399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).