2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone

C21H28N6O2 — CID 39487776

IUPAC2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nn2)CC1)N1CCCCC1
InChIInChI=1S/C21H28N6O2/c28-20(25-9-5-2-6-10-25)17-24-11-13-26(14-12-24)21(29)19-16-27(23-22-19)15-18-7-3-1-4-8-18/h1,3-4,7-8,16H,2,5-6,9-15,17H2
InChIKeyAFOAITDXMQDHBY-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.10
Rot. Bonds5

About 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 39487776) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID39487776
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nn2)CC1)N1CCCCC1
InChIInChI=1S/C21H28N6O2/c28-20(25-9-5-2-6-10-25)17-24-11-13-26(14-12-24)21(29)19-16-27(23-22-19)15-18-7-3-1-4-8-18/h1,3-4,7-8,16H,2,5-6,9-15,17H2
InChIKeyAFOAITDXMQDHBY-UHFFFAOYSA-N
XLogP1.10
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
(1-benzyltriazol-4-yl)-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 86903514
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17411405
2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
CID 66288731
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42189413
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone (CID 39487776) is 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nn2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is AFOAITDXMQDHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c28-20(25-9-5-2-6-10-25)17-24-11-13-26(14-12-24)21(29)19-16-27(23-22-19)15-18-7-3-1-4-8-18/h1,3-4,7-8,16H,2,5-6,9-15,17H2.
What are the key properties of 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 396.50 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 39487776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).