(5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one

C17H23N5OS — CID 29092685

IUPAC(5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one
SMILESCCn1ncc(/C=C2/SC(N3CCN4CCC[C@H]4C3)=NC2=O)c1C
InChIInChI=1S/C17H23N5OS/c1-3-22-12(2)13(10-18-22)9-15-16(23)19-17(24-15)21-8-7-20-6-4-5-14(20)11-21/h9-10,14H,3-8,11H2,1-2H3/b15-9+/t14-/m0/s1
InChIKeyBALSVSAAXAKYOL-AHSSXEFNSA-N
MW345.47 g/mol
LogP1.96
Rot. Bonds2

About (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one

(5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 29092685) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one
PubChem CID29092685
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one
SMILESCCn1ncc(/C=C2/SC(N3CCN4CCC[C@H]4C3)=NC2=O)c1C
InChIInChI=1S/C17H23N5OS/c1-3-22-12(2)13(10-18-22)9-15-16(23)19-17(24-15)21-8-7-20-6-4-5-14(20)11-21/h9-10,14H,3-8,11H2,1-2H3/b15-9+/t14-/m0/s1
InChIKeyBALSVSAAXAKYOL-AHSSXEFNSA-N
XLogP1.96
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one with MolForge

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Related Compounds

(5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 70951054
(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;ethane
CID 143842439
(5E)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19614175
(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 19577004
(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 19617061
(5Z)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885255
(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885254
(5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 888616
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036
(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 19589366
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 930788
ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
CID 5293468

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one (CID 29092685) is (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one is CCn1ncc(/C=C2/SC(N3CCN4CCC[C@H]4C3)=NC2=O)c1C.
What is the InChIKey of (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is BALSVSAAXAKYOL-AHSSXEFNSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-3-22-12(2)13(10-18-22)9-15-16(23)19-17(24-15)21-8-7-20-6-4-5-14(20)11-21/h9-10,14H,3-8,11H2,1-2H3/b15-9+/t14-/m0/s1.
What are the key properties of (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
(5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 345.47 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 29092685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).