ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate

C16H21N5O3S — CID 40812923

IUPACethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3ncccn3n2)CC1
InChIInChI=1S/C16H21N5O3S/c1-3-24-14(23)12-5-9-20(10-6-12)13(22)11(2)25-16-18-15-17-7-4-8-21(15)19-16/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3/t11-/m0/s1
InChIKeySIJXBUSIBMLBNG-NSHDSACASA-N
MW363.44 g/mol
LogP1.41
Rot. Bonds5

About ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate (PubChem CID 40812923) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
PubChem CID40812923
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Nameethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3ncccn3n2)CC1
InChIInChI=1S/C16H21N5O3S/c1-3-24-14(23)12-5-9-20(10-6-12)13(22)11(2)25-16-18-15-17-7-4-8-21(15)19-16/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3/t11-/m0/s1
InChIKeySIJXBUSIBMLBNG-NSHDSACASA-N
XLogP1.41
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41351870
(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41354285
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CID 42893857
ethyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 46691402
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CID 43024022
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CID 42894798
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
ethyl 1-(2-bromopropanoyl)piperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate (CID 40812923) is ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3ncccn3n2)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate?
The InChIKey is SIJXBUSIBMLBNG-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-3-24-14(23)12-5-9-20(10-6-12)13(22)11(2)25-16-18-15-17-7-4-8-21(15)19-16/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 40812923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).