2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile

C19H21FN4S — CID 128973963

IUPAC2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile
SMILESCN(Cc1nccs1)C1CC12CCN(c1cccc(F)c1C#N)CC2
InChIInChI=1S/C19H21FN4S/c1-23(13-18-22-7-10-25-18)17-11-19(17)5-8-24(9-6-19)16-4-2-3-15(20)14(16)12-21/h2-4,7,10,17H,5-6,8-9,11,13H2,1H3
InChIKeyAHJCELIYIHJGLL-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.64
Rot. Bonds4

About 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile

2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile (PubChem CID 128973963) has the molecular formula C19H21FN4S and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile
PubChem CID128973963
Molecular FormulaC19H21FN4S
Molecular Weight356.47 g/mol
Exact Mass356.15
IUPAC Name2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile
SMILESCN(Cc1nccs1)C1CC12CCN(c1cccc(F)c1C#N)CC2
InChIInChI=1S/C19H21FN4S/c1-23(13-18-22-7-10-25-18)17-11-19(17)5-8-24(9-6-19)16-4-2-3-15(20)14(16)12-21/h2-4,7,10,17H,5-6,8-9,11,13H2,1H3
InChIKeyAHJCELIYIHJGLL-UHFFFAOYSA-N
XLogP3.64
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile (CID 128973963) is 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile is CN(Cc1nccs1)C1CC12CCN(c1cccc(F)c1C#N)CC2.
What is the InChIKey of 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile?
The InChIKey is AHJCELIYIHJGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4S/c1-23(13-18-22-7-10-25-18)17-11-19(17)5-8-24(9-6-19)16-4-2-3-15(20)14(16)12-21/h2-4,7,10,17H,5-6,8-9,11,13H2,1H3.
What are the key properties of 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile?
2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile has a molecular weight of 356.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile is sourced from PubChem (CID 128973963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).