2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C28H25ClFN5O4S — CID 166792514

About 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792514) has the molecular formula C28H25ClFN5O4S and a molecular weight of 582.06 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• PubChem CID: 166792514
• Molecular Formula: C28H25ClFN5O4S
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.13
• IUPAC Name: 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]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)NCc3ccccc3Cl)cc2)s1
• InChI: InChI=1S/C28H25ClFN5O4S/c1-16(27(32)38)35(20-10-8-19(30)9-11-20)28-34-26(31)25(40-28)24(37)17-6-12-21(13-7-17)39-15-23(36)33-14-18-4-2-3-5-22(18)29/h2-13,16H,14-15,31H2,1H3,(H2,32,38)(H,33,36)
• InChIKey: HRWAAFSGQMITED-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The IUPAC name of 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792514) is 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

What is the SMILES notation for 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The canonical SMILES for 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]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)NCc3ccccc3Cl)cc2)s1.

What is the InChIKey of 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The InChIKey is HRWAAFSGQMITED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O4S/c1-16(27(32)38)35(20-10-8-19(30)9-11-20)28-34-26(31)25(40-28)24(37)17-6-12-21(13-7-17)39-15-23(36)33-14-18-4-2-3-5-22(18)29/h2-13,16H,14-15,31H2,1H3,(H2,32,38)(H,33,36).

What are the key properties of 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 582.06 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).