N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C25H39FN8O2 — CID 141281478

About N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 141281478) has the molecular formula C25H39FN8O2 and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• PubChem CID: 141281478
• Molecular Formula: C25H39FN8O2
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.32
• IUPAC Name: N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CC(c2ccc(N3CCN(/C(N)=N/NN4CCCCC4C(C)C)CC3)c(F)c2)=NO1
• InChI: InChI=1S/C25H39FN8O2/c1-17(2)23-6-4-5-9-34(23)31-29-25(27)33-12-10-32(11-13-33)24-8-7-19(14-21(24)26)22-15-20(36-30-22)16-28-18(3)35/h7-8,14,17,20,23,31H,4-6,9-13,15-16H2,1-3H3,(H2,27,29)(H,28,35)
• InChIKey: GKBWDSASDHIRGC-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 110.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 141281478) is N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(/C(N)=N/NN4CCCCC4C(C)C)CC3)c(F)c2)=NO1.

What is the InChIKey of N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The InChIKey is GKBWDSASDHIRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN8O2/c1-17(2)23-6-4-5-9-34(23)31-29-25(27)33-12-10-32(11-13-33)24-8-7-19(14-21(24)26)22-15-20(36-30-22)16-28-18(3)35/h7-8,14,17,20,23,31H,4-6,9-13,15-16H2,1-3H3,(H2,27,29)(H,28,35).

What are the key properties of N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 502.64 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 141281478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).