2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

C15H18N6O — CID 133312887

IUPAC2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(c2nccnc2C#N)CC1
InChIInChI=1S/C15H18N6O/c1-2-4-18-14(22)12-20-7-3-8-21(10-9-20)15-13(11-16)17-5-6-19-15/h1,5-6H,3-4,7-10,12H2,(H,18,22)
InChIKeyGWMHGRGIQMNGPZ-UHFFFAOYSA-N
MW298.35 g/mol
LogP-0.39
Rot. Bonds4

About 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (PubChem CID 133312887) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
PubChem CID133312887
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(c2nccnc2C#N)CC1
InChIInChI=1S/C15H18N6O/c1-2-4-18-14(22)12-20-7-3-8-21(10-9-20)15-13(11-16)17-5-6-19-15/h1,5-6H,3-4,7-10,12H2,(H,18,22)
InChIKeyGWMHGRGIQMNGPZ-UHFFFAOYSA-N
XLogP-0.39
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312913
N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide
CID 133312891
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312866
2-[4-(4-cyano-2-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312911
2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 50971714
2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide
CID 47541975
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312876
2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312898
1-(3-cyanopyrazin-2-yl)-N-methylpiperidine-4-carboxamide
CID 62684699
N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (CID 133312887) is 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCN(c2nccnc2C#N)CC1.
What is the InChIKey of 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is GWMHGRGIQMNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-2-4-18-14(22)12-20-7-3-8-21(10-9-20)15-13(11-16)17-5-6-19-15/h1,5-6H,3-4,7-10,12H2,(H,18,22).
What are the key properties of 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 298.35 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 133312887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).