S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate

C16H18N4O2S — CID 145108146

IUPACS-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate
SMILESCC(=O)SC1CCCN(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C16H18N4O2S/c1-12(21)23-13-5-4-10-19(11-13)16(22)14-6-2-3-7-15(14)20-17-8-9-18-20/h2-3,6-9,13H,4-5,10-11H2,1H3
InChIKeyQKBIHKURCRTEME-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.15
Rot. Bonds3

About S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate

S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate (PubChem CID 145108146) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate
PubChem CID145108146
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameS-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate
SMILESCC(=O)SC1CCCN(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C16H18N4O2S/c1-12(21)23-13-5-4-10-19(11-13)16(22)14-6-2-3-7-15(14)20-17-8-9-18-20/h2-3,6-9,13H,4-5,10-11H2,1H3
InChIKeyQKBIHKURCRTEME-UHFFFAOYSA-N
XLogP2.15
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
CID 144786935
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121417327
[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 139565445
[3-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 145069809
[(3R)-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134153918
[(3R)-3-(quinoxalin-2-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134503247
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 134503624
methyl 4-methyl-2-[[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 144872023
(3-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 143981180
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 126746578
(3-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 145108171
4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 144651700

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate (CID 145108146) is S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate is CC(=O)SC1CCCN(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate?
The InChIKey is QKBIHKURCRTEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-12(21)23-13-5-4-10-19(11-13)16(22)14-6-2-3-7-15(14)20-17-8-9-18-20/h2-3,6-9,13H,4-5,10-11H2,1H3.
What are the key properties of S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate?
S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate has a molecular weight of 330.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate is sourced from PubChem (CID 145108146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).