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

C21H28N3OS+ — CID 7086497

IUPACN-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
SMILESC[C@H](NC(=O)C1CC1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3OS/c1-16(22-21(25)17-9-10-17)20(19-8-5-15-26-19)24-13-11-23(12-14-24)18-6-3-2-4-7-18/h2-8,15-17,20H,9-14H2,1H3,(H,22,25)/p+1/t16-,20+/m0/s1
InChIKeyICPZCIGYUOLMBY-OXJNMPFZSA-O
MW370.54 g/mol
LogP2.11
Rot. Bonds6

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

N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide (PubChem CID 7086497) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
PubChem CID7086497
Molecular FormulaC21H28N3OS+
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC NameN-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
SMILESC[C@H](NC(=O)C1CC1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3OS/c1-16(22-21(25)17-9-10-17)20(19-8-5-15-26-19)24-13-11-23(12-14-24)18-6-3-2-4-7-18/h2-8,15-17,20H,9-14H2,1H3,(H,22,25)/p+1/t16-,20+/m0/s1
InChIKeyICPZCIGYUOLMBY-OXJNMPFZSA-O
XLogP2.11
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086681
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
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7086621
N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086661
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-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086521
1-cyclohexyl-3-[(1R,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330906
1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330900
N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110705

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide (CID 7086497) is N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide is C[C@H](NC(=O)C1CC1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The InChIKey is ICPZCIGYUOLMBY-OXJNMPFZSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-16(22-21(25)17-9-10-17)20(19-8-5-15-26-19)24-13-11-23(12-14-24)18-6-3-2-4-7-18/h2-8,15-17,20H,9-14H2,1H3,(H,22,25)/p+1/t16-,20+/m0/s1.
What are the key properties of N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide has a molecular weight of 370.54 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 7086497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).