N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide

C29H32FN5O2S — CID 92906446

About N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide

N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide (PubChem CID 92906446) has the molecular formula C29H32FN5O2S and a molecular weight of 533.67 g/mol. Its IUPAC name is N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
• PubChem CID: 92906446
• Molecular Formula: C29H32FN5O2S
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.23
• IUPAC Name: N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
• SMILES: C[C@@H](NC(=O)C(=O)NCCc1c[nH]c2ccccc12)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C29H32FN5O2S/c1-20(33-29(37)28(36)31-13-12-21-19-32-24-9-4-2-7-22(21)24)27(26-11-6-18-38-26)35-16-14-34(15-17-35)25-10-5-3-8-23(25)30/h2-11,18-20,27,32H,12-17H2,1H3,(H,31,36)(H,33,37)/t20-,27-/m1/s1
• InChIKey: SPJTXQLADGIDHF-NFQMXDRXSA-N
• XLogP: 4.10
• TPSA: 80.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?

The IUPAC name of N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide (CID 92906446) is N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide.

What is the SMILES notation for N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?

The canonical SMILES for N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide is C[C@@H](NC(=O)C(=O)NCCc1c[nH]c2ccccc12)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1.

What is the InChIKey of N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?

The InChIKey is SPJTXQLADGIDHF-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H32FN5O2S/c1-20(33-29(37)28(36)31-13-12-21-19-32-24-9-4-2-7-22(21)24)27(26-11-6-18-38-26)35-16-14-34(15-17-35)25-10-5-3-8-23(25)30/h2-11,18-20,27,32H,12-17H2,1H3,(H,31,36)(H,33,37)/t20-,27-/m1/s1.

What are the key properties of N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?

N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide has a molecular weight of 533.67 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide is sourced from PubChem (CID 92906446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).