N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C23H32FN7O2S — CID 46870935

About N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 46870935) has the molecular formula C23H32FN7O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• PubChem CID: 46870935
• Molecular Formula: C23H32FN7O2S
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CC(c2ccc(N3CCN(C(=S)NN=C4CCN(C)CC4)CC3)c(F)c2)=NO1
• InChI: InChI=1S/C23H32FN7O2S/c1-16(32)25-15-19-14-21(28-33-19)17-3-4-22(20(24)13-17)30-9-11-31(12-10-30)23(34)27-26-18-5-7-29(2)8-6-18/h3-4,13,19H,5-12,14-15H2,1-2H3,(H,25,32)(H,27,34)
• InChIKey: DUXFPBTTZUXGLG-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 84.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 46870935) is N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]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-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(C(=S)NN=C4CCN(C)CC4)CC3)c(F)c2)=NO1.

What is the InChIKey of N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The InChIKey is DUXFPBTTZUXGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O2S/c1-16(32)25-15-19-14-21(28-33-19)17-3-4-22(20(24)13-17)30-9-11-31(12-10-30)23(34)27-26-18-5-7-29(2)8-6-18/h3-4,13,19H,5-12,14-15H2,1-2H3,(H,25,32)(H,27,34).

What are the key properties of N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 46870935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).