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

C20H19FN4O2S — CID 166792560

IUPAC(2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)[C@@H](C)C(N)=O)nc2N)cc1
InChIInChI=1S/C20H19FN4O2S/c1-11-3-5-13(6-4-11)16(26)17-18(22)24-20(28-17)25(12(2)19(23)27)15-9-7-14(21)8-10-15/h3-10,12H,22H2,1-2H3,(H2,23,27)/t12-/m0/s1
InChIKeyFNCDYHDKBYTCSC-LBPRGKRZSA-N
MW398.46 g/mol
LogP3.42
Rot. Bonds6

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

(2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792560) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name(2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID166792560
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name(2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)[C@@H](C)C(N)=O)nc2N)cc1
InChIInChI=1S/C20H19FN4O2S/c1-11-3-5-13(6-4-11)16(26)17-18(22)24-20(28-17)25(12(2)19(23)27)15-9-7-14(21)8-10-15/h3-10,12H,22H2,1-2H3,(H2,23,27)/t12-/m0/s1
InChIKeyFNCDYHDKBYTCSC-LBPRGKRZSA-N
XLogP3.42
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792560) is (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is Cc1ccc(C(=O)c2sc(N(c3ccc(F)cc3)[C@@H](C)C(N)=O)nc2N)cc1.
What is the InChIKey of (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is FNCDYHDKBYTCSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-11-3-5-13(6-4-11)16(26)17-18(22)24-20(28-17)25(12(2)19(23)27)15-9-7-14(21)8-10-15/h3-10,12H,22H2,1-2H3,(H2,23,27)/t12-/m0/s1.
What are the key properties of (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
(2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 398.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[4-amino-5-(4-methylbenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).