4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide

C25H34FN7O3 — CID 138545126

About 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide

4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide (PubChem CID 138545126) has the molecular formula C25H34FN7O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide.

Molecular Properties

• Compound Name: 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide
• PubChem CID: 138545126
• Molecular Formula: C25H34FN7O3
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.27
• IUPAC Name: 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide
• SMILES: CCC1CCCCN1C(=O)CC(Nc1nc(C(C)C)no1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C25H34FN7O3/c1-5-16-9-6-7-12-33(16)20(34)13-19(29-25-31-22(14(2)3)32-36-25)24(35)27-15(4)23-28-18-11-8-10-17(26)21(18)30-23/h8,10-11,14-16,19H,5-7,9,12-13H2,1-4H3,(H,27,35)(H,28,30)(H,29,31,32)/t15-,16?,19?/m0/s1
• InChIKey: GWZVFWAXTCSSHR-LYGPFTKASA-N
• XLogP: 4.05
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide?

The IUPAC name of 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide (CID 138545126) is 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide.

What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide?

The canonical SMILES for 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide is CCC1CCCCN1C(=O)CC(Nc1nc(C(C)C)no1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide?

The InChIKey is GWZVFWAXTCSSHR-LYGPFTKASA-N. The full InChI is InChI=1S/C25H34FN7O3/c1-5-16-9-6-7-12-33(16)20(34)13-19(29-25-31-22(14(2)3)32-36-25)24(35)27-15(4)23-28-18-11-8-10-17(26)21(18)30-23/h8,10-11,14-16,19H,5-7,9,12-13H2,1-4H3,(H,27,35)(H,28,30)(H,29,31,32)/t15-,16?,19?/m0/s1.

What are the key properties of 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide?

4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide has a molecular weight of 499.59 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide is sourced from PubChem (CID 138545126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).