N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide

C27H31FN4O3S — CID 92665962

About N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide

N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide (PubChem CID 92665962) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide
• PubChem CID: 92665962
• Molecular Formula: C27H31FN4O3S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.21
• IUPAC Name: N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccccc1CNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C27H31FN4O3S/c1-19(30-27(34)26(33)29-18-20-8-3-6-11-23(20)35-2)25(24-12-7-17-36-24)32-15-13-31(14-16-32)22-10-5-4-9-21(22)28/h3-12,17,19,25H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t19-,25+/m0/s1
• InChIKey: PWIBHFIZCUXBIM-UQBPGWFLSA-N
• XLogP: 3.58
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide (CID 92665962) is N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide?

The canonical SMILES for N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide is COc1ccccc1CNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1.

What is the InChIKey of N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide?

The InChIKey is PWIBHFIZCUXBIM-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-19(30-27(34)26(33)29-18-20-8-3-6-11-23(20)35-2)25(24-12-7-17-36-24)32-15-13-31(14-16-32)22-10-5-4-9-21(22)28/h3-12,17,19,25H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t19-,25+/m0/s1.

What are the key properties of N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide?

N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide has a molecular weight of 510.64 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 92665962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).