6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one

C25H20ClN5O2S — CID 122637462

IUPAC6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nc(-c2cccnc2)cs1)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
InChIInChI=1S/C25H20ClN5O2S/c1-15(29-25-31-22(14-34-25)16-5-4-7-27-12-16)19-9-17-10-20(26)23(11-21(17)30-24(19)32)33-13-18-6-2-3-8-28-18/h2-12,14-15H,13H2,1H3,(H,29,31)(H,30,32)/t15-/m0/s1
InChIKeyWCUMFKNUIQHICQ-HNNXBMFYSA-N
MW489.99 g/mol
LogP5.85
Rot. Bonds7

About 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one

6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one (PubChem CID 122637462) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one
PubChem CID122637462
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nc(-c2cccnc2)cs1)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
InChIInChI=1S/C25H20ClN5O2S/c1-15(29-25-31-22(14-34-25)16-5-4-7-27-12-16)19-9-17-10-20(26)23(11-21(17)30-24(19)32)33-13-18-6-2-3-8-28-18/h2-12,14-15H,13H2,1H3,(H,29,31)(H,30,32)/t15-/m0/s1
InChIKeyWCUMFKNUIQHICQ-HNNXBMFYSA-N
XLogP5.85
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one (CID 122637462) is 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one is C[C@H](Nc1nc(-c2cccnc2)cs1)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O.
What is the InChIKey of 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one?
The InChIKey is WCUMFKNUIQHICQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-15(29-25-31-22(14-34-25)16-5-4-7-27-12-16)19-9-17-10-20(26)23(11-21(17)30-24(19)32)33-13-18-6-2-3-8-28-18/h2-12,14-15H,13H2,1H3,(H,29,31)(H,30,32)/t15-/m0/s1.
What are the key properties of 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one?
6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one has a molecular weight of 489.99 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 122637462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).