[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium

C17H25N3OS+2 — CID 9161324

IUPAC[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
SMILESCOc1ccc(N2CC[NH+]([C@@H](C[NH3+])c3cccs3)CC2)cc1
InChIInChI=1S/C17H23N3OS/c1-21-15-6-4-14(5-7-15)19-8-10-20(11-9-19)16(13-18)17-3-2-12-22-17/h2-7,12,16H,8-11,13,18H2,1H3/p+2/t16-/m0/s1
InChIKeyXBRAJUNYYKNYBQ-INIZCTEOSA-P
MW319.47 g/mol
LogP0.44
Rot. Bonds5

About [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium

[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium (PubChem CID 9161324) has the molecular formula C17H25N3OS+2 and a molecular weight of 319.47 g/mol. Its IUPAC name is [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
PubChem CID9161324
Molecular FormulaC17H25N3OS+2
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
SMILESCOc1ccc(N2CC[NH+]([C@@H](C[NH3+])c3cccs3)CC2)cc1
InChIInChI=1S/C17H23N3OS/c1-21-15-6-4-14(5-7-15)19-8-10-20(11-9-19)16(13-18)17-3-2-12-22-17/h2-7,12,16H,8-11,13,18H2,1H3/p+2/t16-/m0/s1
InChIKeyXBRAJUNYYKNYBQ-INIZCTEOSA-P
XLogP0.44
TPSA44.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086696
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7140828
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7086621
[(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium
CID 9161168
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 7163050
2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028909
N-[(1R,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086699
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086695
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide
CID 7163138
4-chloro-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 41044087
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383943
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461820

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium?
The IUPAC name of [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium (CID 9161324) is [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium.
What is the SMILES notation for [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium?
The canonical SMILES for [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium is COc1ccc(N2CC[NH+]([C@@H](C[NH3+])c3cccs3)CC2)cc1.
What is the InChIKey of [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium?
The InChIKey is XBRAJUNYYKNYBQ-INIZCTEOSA-P. The full InChI is InChI=1S/C17H23N3OS/c1-21-15-6-4-14(5-7-15)19-8-10-20(11-9-19)16(13-18)17-3-2-12-22-17/h2-7,12,16H,8-11,13,18H2,1H3/p+2/t16-/m0/s1.
What are the key properties of [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium?
[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium has a molecular weight of 319.47 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 9161324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).