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

C20H19FN4O4S2 — CID 175849748

IUPAC(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C20H19FN4O4S2/c1-11(19(23)27)25(14-7-5-13(21)6-8-14)20-24-18(22)17(30-20)16(26)12-3-9-15(10-4-12)31(2,28)29/h3-11H,22H2,1-2H3,(H2,23,27)/t11-/m1/s1
InChIKeyISOKTYLSIYWGKY-LLVKDONJSA-N
MW462.53 g/mol
LogP2.51
Rot. Bonds7

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

(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 175849748) has the molecular formula C20H19FN4O4S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID175849748
Molecular FormulaC20H19FN4O4S2
Molecular Weight462.53 g/mol
Exact Mass462.08
IUPAC Name(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C20H19FN4O4S2/c1-11(19(23)27)25(14-7-5-13(21)6-8-14)20-24-18(22)17(30-20)16(26)12-3-9-15(10-4-12)31(2,28)29/h3-11H,22H2,1-2H3,(H2,23,27)/t11-/m1/s1
InChIKeyISOKTYLSIYWGKY-LLVKDONJSA-N
XLogP2.51
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 175849748) is (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is ISOKTYLSIYWGKY-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19FN4O4S2/c1-11(19(23)27)25(14-7-5-13(21)6-8-14)20-24-18(22)17(30-20)16(26)12-3-9-15(10-4-12)31(2,28)29/h3-11H,22H2,1-2H3,(H2,23,27)/t11-/m1/s1.
What are the key properties of (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
(2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 462.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[4-amino-5-(4-methylsulfonylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 175849748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).