ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate

C19H21N5O5S — CID 92724243

IUPACethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)C1
InChIInChI=1S/C19H21N5O5S/c1-2-28-18(27)12-5-3-7-23(10-12)16(26)11-30-19-21-17(13-6-4-8-29-13)20-14-9-15(25)22-24(14)19/h4,6,8-9,12H,2-3,5,7,10-11H2,1H3,(H,22,25)/t12-/m1/s1
InChIKeyIISHOIZKPKBHAP-GFCCVEGCSA-N
MW431.47 g/mol
LogP1.57
Rot. Bonds6

About ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 92724243) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate
PubChem CID92724243
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Nameethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)C1
InChIInChI=1S/C19H21N5O5S/c1-2-28-18(27)12-5-3-7-23(10-12)16(26)11-30-19-21-17(13-6-4-8-29-13)20-14-9-15(25)22-24(14)19/h4,6,8-9,12H,2-3,5,7,10-11H2,1H3,(H,22,25)/t12-/m1/s1
InChIKeyIISHOIZKPKBHAP-GFCCVEGCSA-N
XLogP1.57
TPSA122.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_pyridine_A(1)', 'substructure': 'N/A'}

Analyze ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

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ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
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ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
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ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
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ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl 1-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine-6-carbonyl]piperidine-3-carboxylate
CID 69455070
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 46337817
ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 7805630
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
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2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate (CID 92724243) is ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)C1.
What is the InChIKey of ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The InChIKey is IISHOIZKPKBHAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-2-28-18(27)12-5-3-7-23(10-12)16(26)11-30-19-21-17(13-6-4-8-29-13)20-14-9-15(25)22-24(14)19/h4,6,8-9,12H,2-3,5,7,10-11H2,1H3,(H,22,25)/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 92724243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).