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

C21H27FN3OS+ — CID 7086518

IUPACN-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
SMILESC[C@H](NC(=O)C1CC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H26FN3OS/c1-15(23-21(26)16-8-9-16)20(19-7-4-14-27-19)25-12-10-24(11-13-25)18-6-3-2-5-17(18)22/h2-7,14-16,20H,8-13H2,1H3,(H,23,26)/p+1/t15-,20-/m0/s1
InChIKeyNGFUJILIHNOJQJ-YWZLYKJASA-O
MW388.53 g/mol
LogP2.25
Rot. Bonds6

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

N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide (PubChem CID 7086518) has the molecular formula C21H27FN3OS+ and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
PubChem CID7086518
Molecular FormulaC21H27FN3OS+
Molecular Weight388.53 g/mol
Exact Mass388.19
IUPAC NameN-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
SMILESC[C@H](NC(=O)C1CC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H26FN3OS/c1-15(23-21(26)16-8-9-16)20(19-7-4-14-27-19)25-12-10-24(11-13-25)18-6-3-2-5-17(18)22/h2-7,14-16,20H,8-13H2,1H3,(H,23,26)/p+1/t15-,20-/m0/s1
InChIKeyNGFUJILIHNOJQJ-YWZLYKJASA-O
XLogP2.25
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086681
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086497
N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086521
N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 7086532
N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086661
N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 7110557
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086544
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 109144516
1-(2-fluorophenyl)-N-pentan-3-ylpiperidine-4-carboxamide
CID 17152735
1-(2-fluorophenyl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
CID 17152731
N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821171
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7086621

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide (CID 7086518) is N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide is C[C@H](NC(=O)C1CC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The InChIKey is NGFUJILIHNOJQJ-YWZLYKJASA-O. The full InChI is InChI=1S/C21H26FN3OS/c1-15(23-21(26)16-8-9-16)20(19-7-4-14-27-19)25-12-10-24(11-13-25)18-6-3-2-5-17(18)22/h2-7,14-16,20H,8-13H2,1H3,(H,23,26)/p+1/t15-,20-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide has a molecular weight of 388.53 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-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 7086518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).