3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one

C21H18N6O2S — CID 44512610

IUPAC3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
SMILESCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIInChI=1S/C21H18N6O2S/c1-12-8-19(30-24-12)26-7-6-18-20(21(26)28)27(25-23-18)13(2)14-4-5-17-15(9-14)10-16(29-3)11-22-17/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyJVDYRYXVFKFESW-ZDUSSCGKSA-N
MW418.48 g/mol
LogP3.51
Rot. Bonds4

About 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one

3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one (PubChem CID 44512610) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
PubChem CID44512610
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
SMILESCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIInChI=1S/C21H18N6O2S/c1-12-8-19(30-24-12)26-7-6-18-20(21(26)28)27(25-23-18)13(2)14-4-5-17-15(9-14)10-16(29-3)11-22-17/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyJVDYRYXVFKFESW-ZDUSSCGKSA-N
XLogP3.51
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The IUPAC name of 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one (CID 44512610) is 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one is COc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1.
What is the InChIKey of 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The InChIKey is JVDYRYXVFKFESW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-12-8-19(30-24-12)26-7-6-18-20(21(26)28)27(25-23-18)13(2)14-4-5-17-15(9-14)10-16(29-3)11-22-17/h4-11,13H,1-3H3/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one has a molecular weight of 418.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 44512610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).