N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide

C27H31FN4O2S — CID 20866417

IUPACN'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESCC(NC(=O)C(=O)NCc1ccc(F)cc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H31FN4O2S/c1-20(30-27(34)26(33)29-18-21-9-11-23(28)12-10-21)25(24-8-5-17-35-24)32-15-13-31(14-16-32)19-22-6-3-2-4-7-22/h2-12,17,20,25H,13-16,18-19H2,1H3,(H,29,33)(H,30,34)
InChIKeyAIALLAMHVBMJIY-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.57
Rot. Bonds8

About N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide

N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide (PubChem CID 20866417) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
PubChem CID20866417
Molecular FormulaC27H31FN4O2S
Molecular Weight494.64 g/mol
Exact Mass494.22
IUPAC NameN'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESCC(NC(=O)C(=O)NCc1ccc(F)cc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H31FN4O2S/c1-20(30-27(34)26(33)29-18-21-9-11-23(28)12-10-21)25(24-8-5-17-35-24)32-15-13-31(14-16-32)19-22-6-3-2-4-7-22/h2-12,17,20,25H,13-16,18-19H2,1H3,(H,29,33)(H,30,34)
InChIKeyAIALLAMHVBMJIY-UHFFFAOYSA-N
XLogP3.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide (CID 20866417) is N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide is CC(NC(=O)C(=O)NCc1ccc(F)cc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is AIALLAMHVBMJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-20(30-27(34)26(33)29-18-21-9-11-23(28)12-10-21)25(24-8-5-17-35-24)32-15-13-31(14-16-32)19-22-6-3-2-4-7-22/h2-12,17,20,25H,13-16,18-19H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide?
N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 494.64 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 20866417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).