1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane

C18H28N8 — CID 45191798

IUPAC1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane
SMILESc1cnc(N2CCCC(Cn3cc(CN4CCCNCC4)nn3)C2)cn1
InChIInChI=1S/C18H28N8/c1-3-16(12-25(9-1)18-11-20-5-6-21-18)13-26-15-17(22-23-26)14-24-8-2-4-19-7-10-24/h5-6,11,15-16,19H,1-4,7-10,12-14H2
InChIKeyVKSLIJZVIIUZTA-UHFFFAOYSA-N
MW356.48 g/mol
LogP0.78
Rot. Bonds5

About 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane

1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane (PubChem CID 45191798) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane
PubChem CID45191798
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC Name1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane
SMILESc1cnc(N2CCCC(Cn3cc(CN4CCCNCC4)nn3)C2)cn1
InChIInChI=1S/C18H28N8/c1-3-16(12-25(9-1)18-11-20-5-6-21-18)13-26-15-17(22-23-26)14-24-8-2-4-19-7-10-24/h5-6,11,15-16,19H,1-4,7-10,12-14H2
InChIKeyVKSLIJZVIIUZTA-UHFFFAOYSA-N
XLogP0.78
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane with MolForge

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Related Compounds

3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid
CID 31125379
6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine
CID 45196726
2-[(3R)-3-(pyrazin-2-ylmethyl)piperidin-1-yl]pyrazine
CID 95840910
2-[(3S)-3-(pyrazin-2-ylmethyl)piperidin-1-yl]pyrazine
CID 95840909
2-(3-ethylpiperidin-1-yl)pyrazine
CID 146424567
2-[3-(bromomethyl)piperidin-1-yl]pyrazine
CID 80674587
N-cyclohexyl-3-[[4-[(3-oxopiperazin-1-yl)methyl]triazol-1-yl]methyl]piperidine-1-carboxamide
CID 45238233
(3S)-1-pyrazin-2-ylpiperidin-3-amine
CID 86277059
(1-pyrazin-2-ylpyrrolidin-3-yl)methanol
CID 62372065
[1-[[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 28737834
[1-[[1-(6-chloropyridazin-3-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 45186762
N-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]propan-1-amine
CID 62586883

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane (CID 45191798) is 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane is c1cnc(N2CCCC(Cn3cc(CN4CCCNCC4)nn3)C2)cn1.
What is the InChIKey of 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane?
The InChIKey is VKSLIJZVIIUZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8/c1-3-16(12-25(9-1)18-11-20-5-6-21-18)13-26-15-17(22-23-26)14-24-8-2-4-19-7-10-24/h5-6,11,15-16,19H,1-4,7-10,12-14H2.
What are the key properties of 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane?
1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane has a molecular weight of 356.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 45191798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).