(2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid

C22H18N6O3S — CID 68618394

IUPAC(2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid
SMILESC[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)O
InChIInChI=1S/C22H18N6O3S/c1-13(22(29)30)31-18-4-2-3-16-20(18)21(25-12-24-16)27-15-5-6-17-14(9-15)10-26-28(17)11-19-23-7-8-32-19/h2-10,12-13H,11H2,1H3,(H,29,30)(H,24,25,27)/t13-/m0/s1
InChIKeyYMYXOKGILOEYKS-ZDUSSCGKSA-N
MW446.49 g/mol
LogP4.08
Rot. Bonds7

About (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid

(2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid (PubChem CID 68618394) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid
PubChem CID68618394
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name(2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid
SMILESC[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)O
InChIInChI=1S/C22H18N6O3S/c1-13(22(29)30)31-18-4-2-3-16-20(18)21(25-12-24-16)27-15-5-6-17-14(9-15)10-26-28(17)11-19-23-7-8-32-19/h2-10,12-13H,11H2,1H3,(H,29,30)(H,24,25,27)/t13-/m0/s1
InChIKeyYMYXOKGILOEYKS-ZDUSSCGKSA-N
XLogP4.08
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid (CID 68618394) is (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid is C[C@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid?
The InChIKey is YMYXOKGILOEYKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-13(22(29)30)31-18-4-2-3-16-20(18)21(25-12-24-16)27-15-5-6-17-14(9-15)10-26-28(17)11-19-23-7-8-32-19/h2-10,12-13H,11H2,1H3,(H,29,30)(H,24,25,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid?
(2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid has a molecular weight of 446.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[1-(1,3-thiazol-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanoic acid is sourced from PubChem (CID 68618394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).