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

C27H31FN4O2S — CID 30888861

IUPACN'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C27H31FN4O2S/c1-19-9-11-21(12-10-19)18-29-26(33)27(34)30-20(2)25(24-8-5-17-35-24)32-15-13-31(14-16-32)23-7-4-3-6-22(23)28/h3-12,17,20,25H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t20-,25-/m0/s1
InChIKeyRELLPZMESAZHJA-CPJSRVTESA-N
MW494.64 g/mol
LogP3.88
Rot. Bonds7

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

N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 30888861) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide
PubChem CID30888861
Molecular FormulaC27H31FN4O2S
Molecular Weight494.64 g/mol
Exact Mass494.22
IUPAC NameN'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C27H31FN4O2S/c1-19-9-11-21(12-10-19)18-29-26(33)27(34)30-20(2)25(24-8-5-17-35-24)32-15-13-31(14-16-32)23-7-4-3-6-22(23)28/h3-12,17,20,25H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t20-,25-/m0/s1
InChIKeyRELLPZMESAZHJA-CPJSRVTESA-N
XLogP3.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30888868
N'-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 20866441
N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821485
N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 92665962
N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821171
N-[(4-methoxyphenyl)methyl]-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866521
N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
CID 92665947
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
CID 92665853
N-[(4-fluorophenyl)methyl]-N'-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665747
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
N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086521
N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30675335

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide (CID 30888861) is N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide?
The InChIKey is RELLPZMESAZHJA-CPJSRVTESA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-19-9-11-21(12-10-19)18-29-26(33)27(34)30-20(2)25(24-8-5-17-35-24)32-15-13-31(14-16-32)23-7-4-3-6-22(23)28/h3-12,17,20,25H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t20-,25-/m0/s1.
What are the key properties of N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide?
N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 494.64 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 30888861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).