4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile

C19H22N4S — CID 129475438

IUPAC4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile
SMILESCN(Cc1nccs1)[C@@H]1CC12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H22N4S/c1-22(14-18-21-8-11-24-18)17-12-19(17)6-9-23(10-7-19)16-4-2-15(13-20)3-5-16/h2-5,8,11,17H,6-7,9-10,12,14H2,1H3/t17-/m1/s1
InChIKeyKBUDOLBNEMKLKO-QGZVFWFLSA-N
MW338.48 g/mol
LogP3.51
Rot. Bonds4

About 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile

4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile (PubChem CID 129475438) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile
PubChem CID129475438
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile
SMILESCN(Cc1nccs1)[C@@H]1CC12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H22N4S/c1-22(14-18-21-8-11-24-18)17-12-19(17)6-9-23(10-7-19)16-4-2-15(13-20)3-5-16/h2-5,8,11,17H,6-7,9-10,12,14H2,1H3/t17-/m1/s1
InChIKeyKBUDOLBNEMKLKO-QGZVFWFLSA-N
XLogP3.51
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]pyrazine-2-carbonitrile
CID 129477102
2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile
CID 128973963
1-methyl-5-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octane-6-carbonyl]pyrrole-3-carbonitrile
CID 128974925
(2S)-6-(4-methoxypyrimidin-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129476502
1-cyclopropyl-3-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]pyrazin-2-one
CID 129332345
(2S)-N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129473677
(2S)-6-[(4-fluorophenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129474275
[(2S)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]-(3-methylthiophen-2-yl)methanone
CID 129476463
(2S)-N-methyl-6-(1H-pyrazol-5-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129474601
4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]-2-oxopiperidin-1-yl]benzonitrile
CID 75499312
(2R)-6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129475121
[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]-pyrimidin-5-ylmethanone
CID 136533829

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile?
The IUPAC name of 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile (CID 129475438) is 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile is CN(Cc1nccs1)[C@@H]1CC12CCN(c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile?
The InChIKey is KBUDOLBNEMKLKO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N4S/c1-22(14-18-21-8-11-24-18)17-12-19(17)6-9-23(10-7-19)16-4-2-15(13-20)3-5-16/h2-5,8,11,17H,6-7,9-10,12,14H2,1H3/t17-/m1/s1.
What are the key properties of 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile?
4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile has a molecular weight of 338.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile is sourced from PubChem (CID 129475438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).