N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H18N2O2S — CID 166230075

IUPACN-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Sc2ccncc2)cc1)C1CC2CCC1O2
InChIInChI=1S/C18H18N2O2S/c21-18(16-11-13-3-6-17(16)22-13)20-12-1-4-14(5-2-12)23-15-7-9-19-10-8-15/h1-2,4-5,7-10,13,16-17H,3,6,11H2,(H,20,21)
InChIKeyVOSBPJSMSKSOEN-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.74
Rot. Bonds4

About N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 166230075) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID166230075
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Sc2ccncc2)cc1)C1CC2CCC1O2
InChIInChI=1S/C18H18N2O2S/c21-18(16-11-13-3-6-17(16)22-13)20-12-1-4-14(5-2-12)23-15-7-9-19-10-8-15/h1-2,4-5,7-10,13,16-17H,3,6,11H2,(H,20,21)
InChIKeyVOSBPJSMSKSOEN-UHFFFAOYSA-N
XLogP3.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98850278
5-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)pyridine-2-carboxylic acid
CID 126835225
N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 166367254
(1S,2R,4R)-N-(2H-triazol-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 154867617
N-(3-hydroxy-6-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153395407
2-methyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 45352995
cis-(1R,2S)-2-(pyridin-4-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93346846
2-hydroxy-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 110013769
(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 97007827
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672
(1R,2R,4R)-N-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98847181
N-(5-cyano-2-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71979950

Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 166230075) is N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(Sc2ccncc2)cc1)C1CC2CCC1O2.
What is the InChIKey of N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VOSBPJSMSKSOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-18(16-11-13-3-6-17(16)22-13)20-12-1-4-14(5-2-12)23-15-7-9-19-10-8-15/h1-2,4-5,7-10,13,16-17H,3,6,11H2,(H,20,21).
What are the key properties of N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 166230075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).