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

C17H26N8 — CID 31126028

IUPAC1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane
SMILESc1cnc(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)cn1
InChIInChI=1S/C17H26N8/c1-4-18-7-11-23(8-1)13-15-14-25(22-21-15)16-2-9-24(10-3-16)17-12-19-5-6-20-17/h5-6,12,14,16,18H,1-4,7-11,13H2
InChIKeyPNSPBRZRZPJNQN-UHFFFAOYSA-N
MW342.45 g/mol
LogP0.70
Rot. Bonds4

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

1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane (PubChem CID 31126028) has the molecular formula C17H26N8 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane
PubChem CID31126028
Molecular FormulaC17H26N8
Molecular Weight342.45 g/mol
Exact Mass342.23
IUPAC Name1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane
SMILESc1cnc(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)cn1
InChIInChI=1S/C17H26N8/c1-4-18-7-11-23(8-1)13-15-14-25(22-21-15)16-2-9-24(10-3-16)17-12-19-5-6-20-17/h5-6,12,14,16,18H,1-4,7-11,13H2
InChIKeyPNSPBRZRZPJNQN-UHFFFAOYSA-N
XLogP0.70
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[1-(1-Pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890319
2-(1-Pyrazin-2-ylimidazolidin-2-yl)pyrazine
CID 117698241
2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-4-piperazin-1-ylpyrimidine-2,5-diamine
CID 118965846
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
CID 118965849
2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
CID 118965854
N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
CID 118965856
2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
CID 118965865
N-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-amine
CID 142777161
N-[[5-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]pyrrolidin-2-yl]methyl]-3,6-dimethylpyrazin-2-amine
CID 145040953
2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
CID 145051811
N'-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]pyrazin-2-yl]-N-methylethane-1,2-diamine
CID 163520688
N-({1-[1-(3-methyl-2-pyrazinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea trifluoroacetate
CID 28133479

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane (CID 31126028) is 1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane is c1cnc(N2CCC(n3cc(CN4CCCNCC4)nn3)CC2)cn1.
What is the InChIKey of 1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane?
The InChIKey is PNSPBRZRZPJNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8/c1-4-18-7-11-23(8-1)13-15-14-25(22-21-15)16-2-9-24(10-3-16)17-12-19-5-6-20-17/h5-6,12,14,16,18H,1-4,7-11,13H2.
What are the key properties of 1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane?
1-[[1-(1-pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane has a molecular weight of 342.45 g/mol, XLogP of 0.70, 4 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-4-yl)triazol-4-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 31126028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).