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

C23H31FN4O2S — CID 28821171

IUPACN',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCCN(CC)C(=O)C(=O)N[C@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H31FN4O2S/c1-4-26(5-2)23(30)22(29)25-17(3)21(20-11-8-16-31-20)28-14-12-27(13-15-28)19-10-7-6-9-18(19)24/h6-11,16-17,21H,4-5,12-15H2,1-3H3,(H,25,29)/t17-,21-/m1/s1
InChIKeySJCXPURLDLYPHD-DYESRHJHSA-N
MW446.59 g/mol
LogP3.12
Rot. Bonds7

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

N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 28821171) has the molecular formula C23H31FN4O2S and a molecular weight of 446.59 g/mol. Its IUPAC name is N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
PubChem CID28821171
Molecular FormulaC23H31FN4O2S
Molecular Weight446.59 g/mol
Exact Mass446.22
IUPAC NameN',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCCN(CC)C(=O)C(=O)N[C@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H31FN4O2S/c1-4-26(5-2)23(30)22(29)25-17(3)21(20-11-8-16-31-20)28-14-12-27(13-15-28)19-10-7-6-9-18(19)24/h6-11,16-17,21H,4-5,12-15H2,1-3H3,(H,25,29)/t17-,21-/m1/s1
InChIKeySJCXPURLDLYPHD-DYESRHJHSA-N
XLogP3.12
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086521
N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30888868
N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(4-methylphenyl)methyl]oxamide
CID 30888861
N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2-morpholin-4-yl-2-oxoacetamide
CID 28821180
N',N'-diethyl-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821326
N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 7086532
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'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 92665962
N'-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 20866441
3-fluoro-N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 92665971
3-fluoro-N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 92665972
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

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The IUPAC name of N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (CID 28821171) is N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.
What is the SMILES notation for N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The canonical SMILES for N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is CCN(CC)C(=O)C(=O)N[C@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The InChIKey is SJCXPURLDLYPHD-DYESRHJHSA-N. The full InChI is InChI=1S/C23H31FN4O2S/c1-4-26(5-2)23(30)22(29)25-17(3)21(20-11-8-16-31-20)28-14-12-27(13-15-28)19-10-7-6-9-18(19)24/h6-11,16-17,21H,4-5,12-15H2,1-3H3,(H,25,29)/t17-,21-/m1/s1.
What are the key properties of N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 446.59 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 28821171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).