(3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine

C16H25N3 — CID 97195423

IUPAC(3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine
SMILESCCC#CCN1CCC[C@H](c2nccn2C(C)C)C1
InChIInChI=1S/C16H25N3/c1-4-5-6-10-18-11-7-8-15(13-18)16-17-9-12-19(16)14(2)3/h9,12,14-15H,4,7-8,10-11,13H2,1-3H3/t15-/m0/s1
InChIKeyNQABWYQBZQLTQZ-HNNXBMFYSA-N
MW259.40 g/mol
LogP3.06
Rot. Bonds3

About (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine

(3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine (PubChem CID 97195423) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine
PubChem CID97195423
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name(3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine
SMILESCCC#CCN1CCC[C@H](c2nccn2C(C)C)C1
InChIInChI=1S/C16H25N3/c1-4-5-6-10-18-11-7-8-15(13-18)16-17-9-12-19(16)14(2)3/h9,12,14-15H,4,7-8,10-11,13H2,1-3H3/t15-/m0/s1
InChIKeyNQABWYQBZQLTQZ-HNNXBMFYSA-N
XLogP3.06
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 97188791
4-[[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methyl]benzamide
CID 97198380
(3R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97201985
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 72873646
(3R)-1-[2-(2-methoxyphenoxy)ethyl]-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97193416
(3S)-1-[2-(2-methoxyphenoxy)ethyl]-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97193417
2-[3-[3-(1-propan-2-ylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 131911944
2-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-1,3-benzothiazole
CID 97187298
4,4,4-trifluoro-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 72908257
N,N-dimethyl-6-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrazin-2-amine
CID 72864312
3-(4-fluorophenyl)-6-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyridazine
CID 97195094
3,5-dimethyl-4-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]sulfonyl-1,2-oxazole
CID 97199064

Frequently Asked Questions

What is the IUPAC name of (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine?
The IUPAC name of (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine (CID 97195423) is (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine.
What is the SMILES notation for (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine?
The canonical SMILES for (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine is CCC#CCN1CCC[C@H](c2nccn2C(C)C)C1.
What is the InChIKey of (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine?
The InChIKey is NQABWYQBZQLTQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3/c1-4-5-6-10-18-11-7-8-15(13-18)16-17-9-12-19(16)14(2)3/h9,12,14-15H,4,7-8,10-11,13H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine?
(3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine has a molecular weight of 259.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-pent-2-ynyl-3-(1-propan-2-ylimidazol-2-yl)piperidine is sourced from PubChem (CID 97195423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).