3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C19H18FN3O2S — CID 149484089

IUPAC3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2cnc(C)s2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C19H18FN3O2S/c1-11-22-9-15(26-11)14-5-13(20)8-23-16(14)19(25-4)6-12(7-21)17(24)18(2,3)10-19/h5-6,8-9H,10H2,1-4H3
InChIKeyZDVFNTWQKWVJEJ-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.94
Rot. Bonds3

About 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 149484089) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID149484089
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2cnc(C)s2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C19H18FN3O2S/c1-11-22-9-15(26-11)14-5-13(20)8-23-16(14)19(25-4)6-12(7-21)17(24)18(2,3)10-19/h5-6,8-9H,10H2,1-4H3
InChIKeyZDVFNTWQKWVJEJ-UHFFFAOYSA-N
XLogP3.94
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 149484089) is 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is COC1(c2ncc(F)cc2-c2cnc(C)s2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is ZDVFNTWQKWVJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-11-22-9-15(26-11)14-5-13(20)8-23-16(14)19(25-4)6-12(7-21)17(24)18(2,3)10-19/h5-6,8-9H,10H2,1-4H3.
What are the key properties of 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 149484089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).