3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide

C19H24N8O — CID 166409235

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCCN(c3nccn4cnnc34)C2)N=N1
InChIInChI=1S/C19H24N8O/c1-2-3-7-19(24-25-19)8-6-16(28)21-12-15-5-4-10-26(13-15)17-18-23-22-14-27(18)11-9-20-17/h1,9,11,14-15H,3-8,10,12-13H2,(H,21,28)
InChIKeyTYWAUQREVCXJPC-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.81
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide (PubChem CID 166409235) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide
PubChem CID166409235
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCCN(c3nccn4cnnc34)C2)N=N1
InChIInChI=1S/C19H24N8O/c1-2-3-7-19(24-25-19)8-6-16(28)21-12-15-5-4-10-26(13-15)17-18-23-22-14-27(18)11-9-20-17/h1,9,11,14-15H,3-8,10,12-13H2,(H,21,28)
InChIKeyTYWAUQREVCXJPC-UHFFFAOYSA-N
XLogP1.81
TPSA100.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
CID 166418078
(3S)-1-cycloheptyl-5-oxo-N-[[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-3-carboxamide
CID 98800843
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide
CID 155950649
1-cyclopropyl-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119934052
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide
CID 166417145
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 146151378
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-imidazo[1,2-a]pyridin-8-ylethyl)propanamide
CID 166429910
4-methyl-N'-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]piperidine-1-carboximidamide
CID 119933987
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
CID 167867938
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
CID 166409269
3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
CID 166428985

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide (CID 166409235) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide is C#CCCC1(CCC(=O)NCC2CCCN(c3nccn4cnnc34)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide?
The InChIKey is TYWAUQREVCXJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c1-2-3-7-19(24-25-19)8-6-16(28)21-12-15-5-4-10-26(13-15)17-18-23-22-14-27(18)11-9-20-17/h1,9,11,14-15H,3-8,10,12-13H2,(H,21,28).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide has a molecular weight of 380.46 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 166409235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).