3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide

C16H21FN4O3S — CID 77083004

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide (PubChem CID 77083004) has the molecular formula C16H21FN4O3S and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide
• PubChem CID: 77083004
• Molecular Formula: C16H21FN4O3S
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.13
• IUPAC Name: 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide
• SMILES: CN(CCC(=O)NCc1nc2ccc(F)cc2[nH]1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H21FN4O3S/c1-21(12-5-7-25(23,24)10-12)6-4-16(22)18-9-15-19-13-3-2-11(17)8-14(13)20-15/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: HOFCZKSHMBYYRL-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide?

The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide (CID 77083004) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide.

What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide?

The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide is CN(CCC(=O)NCc1nc2ccc(F)cc2[nH]1)C1CCS(=O)(=O)C1.

What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide?

The InChIKey is HOFCZKSHMBYYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3S/c1-21(12-5-7-25(23,24)10-12)6-4-16(22)18-9-15-19-13-3-2-11(17)8-14(13)20-15/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,22)(H,19,20).

What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide?

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide has a molecular weight of 368.43 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 77083004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).