(2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile

C14H20N4O — CID 129488339

IUPAC(2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile
SMILESCc1nccn1CC(=O)N1CCCC(C)(C)[C@H]1C#N
InChIInChI=1S/C14H20N4O/c1-11-16-6-8-17(11)10-13(19)18-7-4-5-14(2,3)12(18)9-15/h6,8,12H,4-5,7,10H2,1-3H3/t12-/m1/s1
InChIKeyUJIVRGAZRSZAQR-GFCCVEGCSA-N
MW260.34 g/mol
LogP1.73
Rot. Bonds2

About (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile

(2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile (PubChem CID 129488339) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile
PubChem CID129488339
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name(2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile
SMILESCc1nccn1CC(=O)N1CCCC(C)(C)[C@H]1C#N
InChIInChI=1S/C14H20N4O/c1-11-16-6-8-17(11)10-13(19)18-7-4-5-14(2,3)12(18)9-15/h6,8,12H,4-5,7,10H2,1-3H3/t12-/m1/s1
InChIKeyUJIVRGAZRSZAQR-GFCCVEGCSA-N
XLogP1.73
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
CID 131922462
(3S)-3-methyl-4-[2-(2-methylimidazol-1-yl)acetyl]-1,4-diazepan-2-one
CID 154770775
(2R)-N-cyclopentyl-2-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 95851894
3-[3-hydroxy-1-[2-(2-methylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylpropanamide
CID 132948187
2-(2-methylimidazol-1-yl)-1-[(2R)-2-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124966203
1-cyclopentyl-2-(2-methylimidazol-1-yl)ethanone
CID 115919041
2-(2-methylimidazol-1-yl)-1-[(2R)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125018486
(2R)-3,3-dimethyl-1-(4-phenyl-1,3-oxazole-5-carbonyl)piperidine-2-carbonitrile
CID 129488244
3-(cyclohexylmethyl)-4-[2-(2-methylimidazol-1-yl)acetyl]piperazin-2-one
CID 128866340
N-[2-(2-cyano-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-methoxybenzamide
CID 136536608
4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one
CID 131186404
1-[(2-methylimidazol-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 84657338

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile?
The IUPAC name of (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile (CID 129488339) is (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile.
What is the SMILES notation for (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile?
The canonical SMILES for (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile is Cc1nccn1CC(=O)N1CCCC(C)(C)[C@H]1C#N.
What is the InChIKey of (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile?
The InChIKey is UJIVRGAZRSZAQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11-16-6-8-17(11)10-13(19)18-7-4-5-14(2,3)12(18)9-15/h6,8,12H,4-5,7,10H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile?
(2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile is sourced from PubChem (CID 129488339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).