1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one

C15H17F2N3OS — CID 175957868

IUPAC1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one
SMILESCCCC(CC)C(=O)c1sc(-c2ncccn2)nc1C(F)F
InChIInChI=1S/C15H17F2N3OS/c1-3-6-9(4-2)11(21)12-10(13(16)17)20-15(22-12)14-18-7-5-8-19-14/h5,7-9,13H,3-4,6H2,1-2H3
InChIKeyOSPRONCQFOFQEX-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.55
Rot. Bonds7

About 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one

1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one (PubChem CID 175957868) has the molecular formula C15H17F2N3OS and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one
PubChem CID175957868
Molecular FormulaC15H17F2N3OS
Molecular Weight325.38 g/mol
Exact Mass325.11
IUPAC Name1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one
SMILESCCCC(CC)C(=O)c1sc(-c2ncccn2)nc1C(F)F
InChIInChI=1S/C15H17F2N3OS/c1-3-6-9(4-2)11(21)12-10(13(16)17)20-15(22-12)14-18-7-5-8-19-14/h5,7-9,13H,3-4,6H2,1-2H3
InChIKeyOSPRONCQFOFQEX-UHFFFAOYSA-N
XLogP4.55
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one?
The IUPAC name of 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one (CID 175957868) is 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one.
What is the SMILES notation for 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one?
The canonical SMILES for 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one is CCCC(CC)C(=O)c1sc(-c2ncccn2)nc1C(F)F.
What is the InChIKey of 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one?
The InChIKey is OSPRONCQFOFQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3OS/c1-3-6-9(4-2)11(21)12-10(13(16)17)20-15(22-12)14-18-7-5-8-19-14/h5,7-9,13H,3-4,6H2,1-2H3.
What are the key properties of 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one?
1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one has a molecular weight of 325.38 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-2-pyrimidin-2-yl-1,3-thiazol-5-yl]-2-ethylpentan-1-one is sourced from PubChem (CID 175957868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).