1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one

C17H20N6OS — CID 110385656

IUPAC1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
SMILESO=C(CCc1nn2cnnc2s1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20N6OS/c24-16(7-6-15-20-23-13-18-19-17(23)25-15)22-10-8-21(9-11-22)12-14-4-2-1-3-5-14/h1-5,13H,6-12H2
InChIKeyGHTHUGTWSZEDKX-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.46
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one

1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one (PubChem CID 110385656) has the molecular formula C17H20N6OS and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
PubChem CID110385656
Molecular FormulaC17H20N6OS
Molecular Weight356.45 g/mol
Exact Mass356.14
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
SMILESO=C(CCc1nn2cnnc2s1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20N6OS/c24-16(7-6-15-20-23-13-18-19-17(23)25-15)22-10-8-21(9-11-22)12-14-4-2-1-3-5-14/h1-5,13H,6-12H2
InChIKeyGHTHUGTWSZEDKX-UHFFFAOYSA-N
XLogP1.46
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354460
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CID 874457
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
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1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
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1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
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CID 84565909
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
CID 110405376
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one (CID 110385656) is 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one is O=C(CCc1nn2cnnc2s1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one?
The InChIKey is GHTHUGTWSZEDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c24-16(7-6-15-20-23-13-18-19-17(23)25-15)22-10-8-21(9-11-22)12-14-4-2-1-3-5-14/h1-5,13H,6-12H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one has a molecular weight of 356.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one is sourced from PubChem (CID 110385656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).