2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone

C16H17N5OS — CID 110405376

IUPAC2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(c2nn3cnnc3s2)CC1
InChIInChI=1S/C16H17N5OS/c22-14(10-12-4-2-1-3-5-12)20-8-6-13(7-9-20)15-19-21-11-17-18-16(21)23-15/h1-5,11,13H,6-10H2
InChIKeyJMQBRWVGSSBCIR-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.13
Rot. Bonds3

About 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone

2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone (PubChem CID 110405376) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
PubChem CID110405376
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(c2nn3cnnc3s2)CC1
InChIInChI=1S/C16H17N5OS/c22-14(10-12-4-2-1-3-5-12)20-8-6-13(7-9-20)15-19-21-11-17-18-16(21)23-15/h1-5,11,13H,6-10H2
InChIKeyJMQBRWVGSSBCIR-UHFFFAOYSA-N
XLogP2.13
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidine-1-carboxamide
CID 110405406
1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]propan-1-one
CID 110405340
cyclopentyl-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405349
cyclobutyl-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405424
2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one
CID 110405350
2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
CID 110405265
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192620
1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
CID 110385656
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
1-(2-phenylacetyl)piperidine-4-carbonitrile
CID 39247378

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone (CID 110405376) is 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC(c2nn3cnnc3s2)CC1.
What is the InChIKey of 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone?
The InChIKey is JMQBRWVGSSBCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-14(10-12-4-2-1-3-5-12)20-8-6-13(7-9-20)15-19-21-11-17-18-16(21)23-15/h1-5,11,13H,6-10H2.
What are the key properties of 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone?
2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone has a molecular weight of 327.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110405376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).