5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one

C20H27FN2OS2 — CID 126635491

IUPAC5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one
SMILESCCC(CC(=O)C(C)CSC)C(C)c1sc(-c2cncc(F)c2)nc1C
InChIInChI=1S/C20H27FN2OS2/c1-6-15(8-18(24)12(2)11-25-5)13(3)19-14(4)23-20(26-19)16-7-17(21)10-22-9-16/h7,9-10,12-13,15H,6,8,11H2,1-5H3
InChIKeyKCWMHDAXSJQZHR-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.74
Rot. Bonds9

About 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one

5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one (PubChem CID 126635491) has the molecular formula C20H27FN2OS2 and a molecular weight of 394.58 g/mol. Its IUPAC name is 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one.

Molecular Properties

Compound Name5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one
PubChem CID126635491
Molecular FormulaC20H27FN2OS2
Molecular Weight394.58 g/mol
Exact Mass394.15
IUPAC Name5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one
SMILESCCC(CC(=O)C(C)CSC)C(C)c1sc(-c2cncc(F)c2)nc1C
InChIInChI=1S/C20H27FN2OS2/c1-6-15(8-18(24)12(2)11-25-5)13(3)19-14(4)23-20(26-19)16-7-17(21)10-22-9-16/h7,9-10,12-13,15H,6,8,11H2,1-5H3
InChIKeyKCWMHDAXSJQZHR-UHFFFAOYSA-N
XLogP5.74
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one?
The IUPAC name of 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one (CID 126635491) is 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one.
What is the SMILES notation for 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one?
The canonical SMILES for 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one is CCC(CC(=O)C(C)CSC)C(C)c1sc(-c2cncc(F)c2)nc1C.
What is the InChIKey of 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one?
The InChIKey is KCWMHDAXSJQZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2OS2/c1-6-15(8-18(24)12(2)11-25-5)13(3)19-14(4)23-20(26-19)16-7-17(21)10-22-9-16/h7,9-10,12-13,15H,6,8,11H2,1-5H3.
What are the key properties of 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one?
5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one has a molecular weight of 394.58 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-1-methylsulfanylheptan-3-one is sourced from PubChem (CID 126635491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).