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

C27H31FN4O3S — CID 28821485

IUPACN-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCOc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H31FN4O3S/c1-19(30-27(34)26(33)29-18-20-9-11-21(28)12-10-20)25(24-8-5-17-36-24)32-15-13-31(14-16-32)22-6-3-4-7-23(22)35-2/h3-12,17,19,25H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t19-,25-/m0/s1
InChIKeyFCQOQMVUANJSSA-DFBJGRDBSA-N
MW510.64 g/mol
LogP3.58
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 28821485) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
PubChem CID28821485
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC NameN-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCOc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H31FN4O3S/c1-19(30-27(34)26(33)29-18-20-9-11-21(28)12-10-20)25(24-8-5-17-36-24)32-15-13-31(14-16-32)22-6-3-4-7-23(22)35-2/h3-12,17,19,25H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t19-,25-/m0/s1
InChIKeyFCQOQMVUANJSSA-DFBJGRDBSA-N
XLogP3.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866521
N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30888868
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866522
N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 92665962
4-fluoro-N-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 28821525
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-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-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821456
N-[(4-methoxyphenyl)methyl]-N'-[(1R,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665794
N-[(4-methoxyphenyl)methyl]-N'-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866354
N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665796

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (CID 28821485) is N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The InChIKey is FCQOQMVUANJSSA-DFBJGRDBSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-19(30-27(34)26(33)29-18-20-9-11-21(28)12-10-20)25(24-8-5-17-36-24)32-15-13-31(14-16-32)22-6-3-4-7-23(22)35-2/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-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]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-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 28821485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).