(2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C21H17FN6O3S — CID 175848774

IUPAC(2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(-c3cccnc3)no2)s1
InChIInChI=1S/C21H17FN6O3S/c1-11(20(24)30)28(14-6-4-13(22)5-7-14)21-26-19(23)18(32-21)17(29)16-9-15(27-31-16)12-3-2-8-25-10-12/h2-11H,23H2,1H3,(H2,24,30)/t11-/m1/s1
InChIKeyIVFCTUZFXZNYHX-LLVKDONJSA-N
MW452.47 g/mol
LogP3.16
Rot. Bonds7

About (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

(2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 175848774) has the molecular formula C21H17FN6O3S and a molecular weight of 452.47 g/mol. Its IUPAC name is (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name(2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID175848774
Molecular FormulaC21H17FN6O3S
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Name(2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(-c3cccnc3)no2)s1
InChIInChI=1S/C21H17FN6O3S/c1-11(20(24)30)28(14-6-4-13(22)5-7-14)21-26-19(23)18(32-21)17(29)16-9-15(27-31-16)12-3-2-8-25-10-12/h2-11H,23H2,1H3,(H2,24,30)/t11-/m1/s1
InChIKeyIVFCTUZFXZNYHX-LLVKDONJSA-N
XLogP3.16
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 175848774) is (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2cc(-c3cccnc3)no2)s1.
What is the InChIKey of (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is IVFCTUZFXZNYHX-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17FN6O3S/c1-11(20(24)30)28(14-6-4-13(22)5-7-14)21-26-19(23)18(32-21)17(29)16-9-15(27-31-16)12-3-2-8-25-10-12/h2-11H,23H2,1H3,(H2,24,30)/t11-/m1/s1.
What are the key properties of (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
(2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 452.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[4-amino-5-(3-pyridin-3-yl-1,2-oxazole-5-carbonyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 175848774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).