(3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide

C23H28FN5O3 — CID 125007278

About (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide

(3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide (PubChem CID 125007278) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide
• PubChem CID: 125007278
• Molecular Formula: C23H28FN5O3
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.22
• IUPAC Name: (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide
• SMILES: CCc1cc(CNC(=O)[C@@]2(C)CCCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)C2)on1
• InChI: InChI=1S/C23H28FN5O3/c1-3-16-12-17(32-28-16)13-25-22(31)23(2)9-4-10-29(14-23)21(30)8-7-20-26-18-6-5-15(24)11-19(18)27-20/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,25,31)(H,26,27)/t23-/m0/s1
• InChIKey: UMMCTVUWIMWZAT-QHCPKHFHSA-N
• XLogP: 3.13
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide (CID 125007278) is (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide is CCc1cc(CNC(=O)[C@@]2(C)CCCN(C(=O)CCc3nc4ccc(F)cc4[nH]3)C2)on1.

What is the InChIKey of (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide?

The InChIKey is UMMCTVUWIMWZAT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-3-16-12-17(32-28-16)13-25-22(31)23(2)9-4-10-29(14-23)21(30)8-7-20-26-18-6-5-15(24)11-19(18)27-20/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,25,31)(H,26,27)/t23-/m0/s1.

What are the key properties of (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide?

(3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 125007278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).