2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C30H25FN6O4S — CID 166792767

About 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792767) has the molecular formula C30H25FN6O4S and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• PubChem CID: 166792767
• Molecular Formula: C30H25FN6O4S
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.16
• IUPAC Name: 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• SMILES: CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)Nc3ccc4ncccc4c3)cc2)s1
• InChI: InChI=1S/C30H25FN6O4S/c1-17(29(33)40)37(22-9-6-20(31)7-10-22)30-36-28(32)27(42-30)26(39)18-4-11-23(12-5-18)41-16-25(38)35-21-8-13-24-19(15-21)3-2-14-34-24/h2-15,17H,16,32H2,1H3,(H2,33,40)(H,35,38)
• InChIKey: VYDYCUDIAODZLG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The IUPAC name of 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792767) is 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

What is the SMILES notation for 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The canonical SMILES for 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)Nc3ccc4ncccc4c3)cc2)s1.

What is the InChIKey of 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The InChIKey is VYDYCUDIAODZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O4S/c1-17(29(33)40)37(22-9-6-20(31)7-10-22)30-36-28(32)27(42-30)26(39)18-4-11-23(12-5-18)41-16-25(38)35-21-8-13-24-19(15-21)3-2-14-34-24/h2-15,17H,16,32H2,1H3,(H2,33,40)(H,35,38).

What are the key properties of 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 584.63 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[4-amino-5-[4-[2-oxo-2-(quinolin-6-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).