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

C18H16FN3O2S — CID 155518657

IUPAC(3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCO[C@]1(c2ncc(F)cc2-c2ccns2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C18H16FN3O2S/c1-17(2)10-18(24-3,7-11(8-20)16(17)23)15-13(6-12(19)9-21-15)14-4-5-22-25-14/h4-7,9H,10H2,1-3H3/t18-/m1/s1
InChIKeyAMJALMCHLCZRNN-GOSISDBHSA-N
MW357.41 g/mol
LogP3.63
Rot. Bonds3

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

(3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 155518657) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID155518657
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name(3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCO[C@]1(c2ncc(F)cc2-c2ccns2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C18H16FN3O2S/c1-17(2)10-18(24-3,7-11(8-20)16(17)23)15-13(6-12(19)9-21-15)14-4-5-22-25-14/h4-7,9H,10H2,1-3H3/t18-/m1/s1
InChIKeyAMJALMCHLCZRNN-GOSISDBHSA-N
XLogP3.63
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 155518657) is (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is CO[C@]1(c2ncc(F)cc2-c2ccns2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is AMJALMCHLCZRNN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-17(2)10-18(24-3,7-11(8-20)16(17)23)15-13(6-12(19)9-21-15)14-4-5-22-25-14/h4-7,9H,10H2,1-3H3/t18-/m1/s1.
What are the key properties of (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
(3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 357.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 155518657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).