[5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone

C23H26N4O2S — CID 147565092

IUPAC[5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESC/C=C(\C=NC1CN1)c1cc(C(=O)N2C3CCC2CC(O)(c2ccccn2)C3)cs1
InChIInChI=1S/C23H26N4O2S/c1-2-15(12-25-21-13-26-21)19-9-16(14-30-19)22(28)27-17-6-7-18(27)11-23(29,10-17)20-5-3-4-8-24-20/h2-5,8-9,12,14,17-18,21,26,29H,6-7,10-11,13H2,1H3/b15-2+,25-12?
InChIKeyFTKFGFWCXWHJMT-OLHHKGKWSA-N
MW422.55 g/mol
LogP3.20
Rot. Bonds5

About [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone

[5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 147565092) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID147565092
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name[5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESC/C=C(\C=NC1CN1)c1cc(C(=O)N2C3CCC2CC(O)(c2ccccn2)C3)cs1
InChIInChI=1S/C23H26N4O2S/c1-2-15(12-25-21-13-26-21)19-9-16(14-30-19)22(28)27-17-6-7-18(27)11-23(29,10-17)20-5-3-4-8-24-20/h2-5,8-9,12,14,17-18,21,26,29H,6-7,10-11,13H2,1H3/b15-2+,25-12?
InChIKeyFTKFGFWCXWHJMT-OLHHKGKWSA-N
XLogP3.20
TPSA87.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 54576245
[(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 54575987
(1R,5R)-8-methyl-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 54305859
[3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 54576461
2-[(1S,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-N-propan-2-ylacetamide
CID 98066429
(2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 95799343
[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone
CID 95799342
[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone
CID 16669723
3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 54576889
(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone
CID 45179140
(3-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16669726
[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
CID 95799353

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 147565092) is [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone is C/C=C(\C=NC1CN1)c1cc(C(=O)N2C3CCC2CC(O)(c2ccccn2)C3)cs1.
What is the InChIKey of [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is FTKFGFWCXWHJMT-OLHHKGKWSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-15(12-25-21-13-26-21)19-9-16(14-30-19)22(28)27-17-6-7-18(27)11-23(29,10-17)20-5-3-4-8-24-20/h2-5,8-9,12,14,17-18,21,26,29H,6-7,10-11,13H2,1H3/b15-2+,25-12?.
What are the key properties of [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 422.55 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-1-(aziridin-2-ylimino)but-2-en-2-yl]thiophen-3-yl]-(3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 147565092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).