4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H18ClN5O2S — CID 133494424

IUPAC4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCNc1nn2cc(-c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C21H18ClN5O2S/c22-14-5-3-11(4-6-14)15-10-27-21(24-15)30-20(25-27)23-7-8-26-18(28)16-12-1-2-13(9-12)17(16)19(26)29/h1-6,10,12-13,16-17H,7-9H2,(H,23,25)
InChIKeyCEFAABUZONFZSQ-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.33
Rot. Bonds5

About 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 133494424) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID133494424
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC Name4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCNc1nn2cc(-c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C21H18ClN5O2S/c22-14-5-3-11(4-6-14)15-10-27-21(24-15)30-20(25-27)23-7-8-26-18(28)16-12-1-2-13(9-12)17(16)19(26)29/h1-6,10,12-13,16-17H,7-9H2,(H,23,25)
InChIKeyCEFAABUZONFZSQ-UHFFFAOYSA-N
XLogP3.33
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 133494424) is 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCNc1nn2cc(-c3ccc(Cl)cc3)nc2s1.
What is the InChIKey of 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CEFAABUZONFZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c22-14-5-3-11(4-6-14)15-10-27-21(24-15)30-20(25-27)23-7-8-26-18(28)16-12-1-2-13(9-12)17(16)19(26)29/h1-6,10,12-13,16-17H,7-9H2,(H,23,25).
What are the key properties of 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 439.93 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 133494424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).