3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide

C24H25N3O2S — CID 19349871

IUPAC3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
SMILESCc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CC4CCC(C3)O4)c2)cc1
InChIInChI=1S/C24H25N3O2S/c1-16-26-11-12-27(16)18-5-9-21(10-6-18)30-22-4-2-3-17(13-22)24(23(25)28)14-19-7-8-20(15-24)29-19/h2-6,9-13,19-20H,7-8,14-15H2,1H3,(H2,25,28)
InChIKeyNJAUDUPYDIZYIU-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.40
Rot. Bonds5

About 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide

3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 19349871) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
PubChem CID19349871
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
SMILESCc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CC4CCC(C3)O4)c2)cc1
InChIInChI=1S/C24H25N3O2S/c1-16-26-11-12-27(16)18-5-9-21(10-6-18)30-22-4-2-3-17(13-22)24(23(25)28)14-19-7-8-20(15-24)29-19/h2-6,9-13,19-20H,7-8,14-15H2,1H3,(H2,25,28)
InChIKeyNJAUDUPYDIZYIU-UHFFFAOYSA-N
XLogP4.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide (CID 19349871) is 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide is Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CC4CCC(C3)O4)c2)cc1.
What is the InChIKey of 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is NJAUDUPYDIZYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-16-26-11-12-27(16)18-5-9-21(10-6-18)30-22-4-2-3-17(13-22)24(23(25)28)14-19-7-8-20(15-24)29-19/h2-6,9-13,19-20H,7-8,14-15H2,1H3,(H2,25,28).
What are the key properties of 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 19349871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).