5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile

C17H16FN5S — CID 126634219

IUPAC5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile
SMILESCC1(C)SCC(c2nc(-c3cncc(C#N)c3)ccc2F)N=C1N
InChIInChI=1S/C17H16FN5S/c1-17(2)16(20)23-14(9-24-17)15-12(18)3-4-13(22-15)11-5-10(6-19)7-21-8-11/h3-5,7-8,14H,9H2,1-2H3,(H2,20,23)
InChIKeyZPEPDZVQTWZKFL-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.08
Rot. Bonds2

About 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile

5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 126634219) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile
PubChem CID126634219
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile
SMILESCC1(C)SCC(c2nc(-c3cncc(C#N)c3)ccc2F)N=C1N
InChIInChI=1S/C17H16FN5S/c1-17(2)16(20)23-14(9-24-17)15-12(18)3-4-13(22-15)11-5-10(6-19)7-21-8-11/h3-5,7-8,14H,9H2,1-2H3,(H2,20,23)
InChIKeyZPEPDZVQTWZKFL-UHFFFAOYSA-N
XLogP3.08
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile (CID 126634219) is 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile is CC1(C)SCC(c2nc(-c3cncc(C#N)c3)ccc2F)N=C1N.
What is the InChIKey of 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile?
The InChIKey is ZPEPDZVQTWZKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5S/c1-17(2)16(20)23-14(9-24-17)15-12(18)3-4-13(22-15)11-5-10(6-19)7-21-8-11/h3-5,7-8,14H,9H2,1-2H3,(H2,20,23).
What are the key properties of 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile?
5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 341.42 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126634219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).