3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione

C22H21N3O7S — CID 139835305

IUPAC3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
SMILESCCC(C#Cc1cccc(OC)c1)Oc1nsnc1OC1C2CCN(C2)C12OC(=O)C(=O)O2
InChIInChI=1S/C22H21N3O7S/c1-3-15(8-7-13-5-4-6-16(11-13)28-2)29-18-19(24-33-23-18)30-17-14-9-10-25(12-14)22(17)31-20(26)21(27)32-22/h4-6,11,14-15,17H,3,9-10,12H2,1-2H3
InChIKeyJFXYUJLKKAINCR-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.59
Rot. Bonds6

About 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione

3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione (PubChem CID 139835305) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione.

Molecular Properties

Compound Name3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
PubChem CID139835305
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
SMILESCCC(C#Cc1cccc(OC)c1)Oc1nsnc1OC1C2CCN(C2)C12OC(=O)C(=O)O2
InChIInChI=1S/C22H21N3O7S/c1-3-15(8-7-13-5-4-6-16(11-13)28-2)29-18-19(24-33-23-18)30-17-14-9-10-25(12-14)22(17)31-20(26)21(27)32-22/h4-6,11,14-15,17H,3,9-10,12H2,1-2H3
InChIKeyJFXYUJLKKAINCR-UHFFFAOYSA-N
XLogP1.59
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
The IUPAC name of 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione (CID 139835305) is 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione.
What is the SMILES notation for 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
The canonical SMILES for 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione is CCC(C#Cc1cccc(OC)c1)Oc1nsnc1OC1C2CCN(C2)C12OC(=O)C(=O)O2.
What is the InChIKey of 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
The InChIKey is JFXYUJLKKAINCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-3-15(8-7-13-5-4-6-16(11-13)28-2)29-18-19(24-33-23-18)30-17-14-9-10-25(12-14)22(17)31-20(26)21(27)32-22/h4-6,11,14-15,17H,3,9-10,12H2,1-2H3.
What are the key properties of 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione has a molecular weight of 471.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione is sourced from PubChem (CID 139835305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).