N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C30H32FN3O5S — CID 133262607

About N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 133262607) has the molecular formula C30H32FN3O5S and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• PubChem CID: 133262607
• Molecular Formula: C30H32FN3O5S
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.20
• IUPAC Name: N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C30H32FN3O5S/c1-21(2)32-29(36)26(19-22-11-4-3-5-12-22)33(20-23-13-6-8-15-25(23)31)28(35)17-10-18-34-30(37)24-14-7-9-16-27(24)40(34,38)39/h3-9,11-16,21,26H,10,17-20H2,1-2H3,(H,32,36)
• InChIKey: GDIGJEYQXYODKZ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The IUPAC name of N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 133262607) is N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

The InChIKey is GDIGJEYQXYODKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O5S/c1-21(2)32-29(36)26(19-22-11-4-3-5-12-22)33(20-23-13-6-8-15-25(23)31)28(35)17-10-18-34-30(37)24-14-7-9-16-27(24)40(34,38)39/h3-9,11-16,21,26H,10,17-20H2,1-2H3,(H,32,36).

What are the key properties of N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?

N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 565.67 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 133262607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).