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

C20H15F2N5O2S — CID 166792551

IUPAC2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C#N)cc2F)s1
InChIInChI=1S/C20H15F2N5O2S/c1-10(19(25)29)27(13-5-3-12(21)4-6-13)20-26-18(24)17(30-20)16(28)14-7-2-11(9-23)8-15(14)22/h2-8,10H,24H2,1H3,(H2,25,29)
InChIKeyYKNSPMBHBXLXAI-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.12
Rot. Bonds6

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

2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792551) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID166792551
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC Name2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C#N)cc2F)s1
InChIInChI=1S/C20H15F2N5O2S/c1-10(19(25)29)27(13-5-3-12(21)4-6-13)20-26-18(24)17(30-20)16(28)14-7-2-11(9-23)8-15(14)22/h2-8,10H,24H2,1H3,(H2,25,29)
InChIKeyYKNSPMBHBXLXAI-UHFFFAOYSA-N
XLogP3.12
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792551) is 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C#N)cc2F)s1.
What is the InChIKey of 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is YKNSPMBHBXLXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c1-10(19(25)29)27(13-5-3-12(21)4-6-13)20-26-18(24)17(30-20)16(28)14-7-2-11(9-23)8-15(14)22/h2-8,10H,24H2,1H3,(H2,25,29).
What are the key properties of 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 427.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-(4-cyano-2-fluorobenzoyl)-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).