N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide

C20H27FN3OS+ — CID 7086544

IUPACN-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN3OS/c1-3-19(25)22-15(2)20(18-5-4-14-26-18)24-12-10-23(11-13-24)17-8-6-16(21)7-9-17/h4-9,14-15,20H,3,10-13H2,1-2H3,(H,22,25)/p+1/t15-,20-/m1/s1
InChIKeyCRQIUZLKARJIEF-FOIQADDNSA-O
MW376.52 g/mol
LogP2.25
Rot. Bonds6

About N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide

N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide (PubChem CID 7086544) has the molecular formula C20H27FN3OS+ and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
PubChem CID7086544
Molecular FormulaC20H27FN3OS+
Molecular Weight376.52 g/mol
Exact Mass376.19
IUPAC NameN-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN3OS/c1-3-19(25)22-15(2)20(18-5-4-14-26-18)24-12-10-23(11-13-24)17-8-6-16(21)7-9-17/h4-9,14-15,20H,3,10-13H2,1-2H3,(H,22,25)/p+1/t15-,20-/m1/s1
InChIKeyCRQIUZLKARJIEF-FOIQADDNSA-O
XLogP2.25
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086661
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086497
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7086621
N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086518
N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086696
N-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 28821094
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 7086561
2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide
CID 7440460
N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086681
2,6-difluoro-N-[(1S,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 27397015
2-fluoro-N-[(1S,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 27397145
2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55411253

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide?
The IUPAC name of N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide (CID 7086544) is N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide.
What is the SMILES notation for N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide?
The canonical SMILES for N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide is CCC(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide?
The InChIKey is CRQIUZLKARJIEF-FOIQADDNSA-O. The full InChI is InChI=1S/C20H26FN3OS/c1-3-19(25)22-15(2)20(18-5-4-14-26-18)24-12-10-23(11-13-24)17-8-6-16(21)7-9-17/h4-9,14-15,20H,3,10-13H2,1-2H3,(H,22,25)/p+1/t15-,20-/m1/s1.
What are the key properties of N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide?
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide has a molecular weight of 376.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide is sourced from PubChem (CID 7086544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).