1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one

C22H17N5OS — CID 12985864

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one
SMILESO=c1c(CCCc2cccnc2)cc2cccnc2n1-c1ccc2nsnc2c1
InChIInChI=1S/C22H17N5OS/c28-22-17(6-1-4-15-5-2-10-23-14-15)12-16-7-3-11-24-21(16)27(22)18-8-9-19-20(13-18)26-29-25-19/h2-3,5,7-14H,1,4,6H2
InChIKeyLIQDABZRBIKKCQ-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.96
Rot. Bonds5

About 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one

1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one (PubChem CID 12985864) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one
PubChem CID12985864
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one
SMILESO=c1c(CCCc2cccnc2)cc2cccnc2n1-c1ccc2nsnc2c1
InChIInChI=1S/C22H17N5OS/c28-22-17(6-1-4-15-5-2-10-23-14-15)12-16-7-3-11-24-21(16)27(22)18-8-9-19-20(13-18)26-29-25-19/h2-3,5,7-14H,1,4,6H2
InChIKeyLIQDABZRBIKKCQ-UHFFFAOYSA-N
XLogP3.96
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one (CID 12985864) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one is O=c1c(CCCc2cccnc2)cc2cccnc2n1-c1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one?
The InChIKey is LIQDABZRBIKKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c28-22-17(6-1-4-15-5-2-10-23-14-15)12-16-7-3-11-24-21(16)27(22)18-8-9-19-20(13-18)26-29-25-19/h2-3,5,7-14H,1,4,6H2.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one?
1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one has a molecular weight of 399.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-pyridin-3-ylpropyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 12985864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).