2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone

C16H16F2N2O3S — CID 158349745

IUPAC2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone
SMILESCc1cc(O[C@@H]2CCOC2)cc(C(=O)Cc2nc(C(F)F)cs2)n1
InChIInChI=1S/C16H16F2N2O3S/c1-9-4-11(23-10-2-3-22-7-10)5-12(19-9)14(21)6-15-20-13(8-24-15)16(17)18/h4-5,8,10,16H,2-3,6-7H2,1H3/t10-/m1/s1
InChIKeyNPHMQSMUTQIHDX-SNVBAGLBSA-N
MW354.38 g/mol
LogP3.38
Rot. Bonds6

About 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone

2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone (PubChem CID 158349745) has the molecular formula C16H16F2N2O3S and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone
PubChem CID158349745
Molecular FormulaC16H16F2N2O3S
Molecular Weight354.38 g/mol
Exact Mass354.08
IUPAC Name2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone
SMILESCc1cc(O[C@@H]2CCOC2)cc(C(=O)Cc2nc(C(F)F)cs2)n1
InChIInChI=1S/C16H16F2N2O3S/c1-9-4-11(23-10-2-3-22-7-10)5-12(19-9)14(21)6-15-20-13(8-24-15)16(17)18/h4-5,8,10,16H,2-3,6-7H2,1H3/t10-/m1/s1
InChIKeyNPHMQSMUTQIHDX-SNVBAGLBSA-N
XLogP3.38
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone (CID 158349745) is 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone is Cc1cc(O[C@@H]2CCOC2)cc(C(=O)Cc2nc(C(F)F)cs2)n1.
What is the InChIKey of 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone?
The InChIKey is NPHMQSMUTQIHDX-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16F2N2O3S/c1-9-4-11(23-10-2-3-22-7-10)5-12(19-9)14(21)6-15-20-13(8-24-15)16(17)18/h4-5,8,10,16H,2-3,6-7H2,1H3/t10-/m1/s1.
What are the key properties of 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone?
2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone has a molecular weight of 354.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]ethanone is sourced from PubChem (CID 158349745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).