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

C25H34FN5O3S — CID 92665947

IUPACN'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESC[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H34FN5O3S/c1-19(28-25(33)24(32)27-8-9-29-14-16-34-17-15-29)23(22-7-4-18-35-22)31-12-10-30(11-13-31)21-6-3-2-5-20(21)26/h2-7,18-19,23H,8-17H2,1H3,(H,27,32)(H,28,33)/t19-,23+/m0/s1
InChIKeyFVUZRTBNBXYYBU-WMZHIEFXSA-N
MW503.64 g/mol
LogP1.70
Rot. Bonds8

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

N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide (PubChem CID 92665947) has the molecular formula C25H34FN5O3S and a molecular weight of 503.64 g/mol. Its IUPAC name is N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
PubChem CID92665947
Molecular FormulaC25H34FN5O3S
Molecular Weight503.64 g/mol
Exact Mass503.24
IUPAC NameN'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESC[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H34FN5O3S/c1-19(28-25(33)24(32)27-8-9-29-14-16-34-17-15-29)23(22-7-4-18-35-22)31-12-10-30(11-13-31)21-6-3-2-5-20(21)26/h2-7,18-19,23H,8-17H2,1H3,(H,27,32)(H,28,33)/t19-,23+/m0/s1
InChIKeyFVUZRTBNBXYYBU-WMZHIEFXSA-N
XLogP1.70
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-morpholin-4-ylethyl)-N'-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821063
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'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
CID 92766668
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',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821171
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'-[(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
N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086521
N-[(4-fluorophenyl)methyl]-N'-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665747
N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 7086532

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide?
The IUPAC name of N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide (CID 92665947) is N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide.
What is the SMILES notation for N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide?
The canonical SMILES for N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide is C[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide?
The InChIKey is FVUZRTBNBXYYBU-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H34FN5O3S/c1-19(28-25(33)24(32)27-8-9-29-14-16-34-17-15-29)23(22-7-4-18-35-22)31-12-10-30(11-13-31)21-6-3-2-5-20(21)26/h2-7,18-19,23H,8-17H2,1H3,(H,27,32)(H,28,33)/t19-,23+/m0/s1.
What are the key properties of N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide?
N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide has a molecular weight of 503.64 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide is sourced from PubChem (CID 92665947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).