6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one

C22H15N5O4S — CID 155556661

IUPAC6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one
SMILESCS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4nnc(-c5cccnc5)o4)c(=O)c3c2)cc1
InChIInChI=1S/C22H15N5O4S/c1-32(29,30)16-6-4-13(5-7-16)15-9-17-19(28)18(12-25-20(17)24-11-15)22-27-26-21(31-22)14-3-2-8-23-10-14/h2-12H,1H3,(H,24,25,28)
InChIKeyDVEKUWVHRMCQRP-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.11
Rot. Bonds4

About 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one

6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one (PubChem CID 155556661) has the molecular formula C22H15N5O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one
PubChem CID155556661
Molecular FormulaC22H15N5O4S
Molecular Weight445.46 g/mol
Exact Mass445.08
IUPAC Name6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one
SMILESCS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4nnc(-c5cccnc5)o4)c(=O)c3c2)cc1
InChIInChI=1S/C22H15N5O4S/c1-32(29,30)16-6-4-13(5-7-16)15-9-17-19(28)18(12-25-20(17)24-11-15)22-27-26-21(31-22)14-3-2-8-23-10-14/h2-12H,1H3,(H,24,25,28)
InChIKeyDVEKUWVHRMCQRP-UHFFFAOYSA-N
XLogP3.11
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one (CID 155556661) is 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one is CS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4nnc(-c5cccnc5)o4)c(=O)c3c2)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one?
The InChIKey is DVEKUWVHRMCQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4S/c1-32(29,30)16-6-4-13(5-7-16)15-9-17-19(28)18(12-25-20(17)24-11-15)22-27-26-21(31-22)14-3-2-8-23-10-14/h2-12H,1H3,(H,24,25,28).
What are the key properties of 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one?
6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one has a molecular weight of 445.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 155556661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).