[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C22H32N4O2S+2 — CID 8769494

IUPAC[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC)CC2)c2cccs2)cc1
InChIInChI=1S/C22H30N4O2S/c1-3-17-6-8-18(9-7-17)22(19-5-4-14-29-19)24-15-21(28)26-12-10-25(11-13-26)16-20(27)23-2/h4-9,14,22,24H,3,10-13,15-16H2,1-2H3,(H,23,27)/p+2/t22-/m0/s1
InChIKeyUBBWWJCSQDBQTG-QFIPXVFZSA-P
MW416.59 g/mol
LogP-0.56
Rot. Bonds8

About [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8769494) has the molecular formula C22H32N4O2S+2 and a molecular weight of 416.59 g/mol. Its IUPAC name is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID8769494
Molecular FormulaC22H32N4O2S+2
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC)CC2)c2cccs2)cc1
InChIInChI=1S/C22H30N4O2S/c1-3-17-6-8-18(9-7-17)22(19-5-4-14-29-19)24-15-21(28)26-12-10-25(11-13-26)16-20(27)23-2/h4-9,14,22,24H,3,10-13,15-16H2,1-2H3,(H,23,27)/p+2/t22-/m0/s1
InChIKeyUBBWWJCSQDBQTG-QFIPXVFZSA-P
XLogP-0.56
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865460
[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865450
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004
[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8993631
[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8834460
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126389
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992612
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769233
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 9129718
[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
CID 8769341

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8769494) is [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is CCc1ccc([C@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC)CC2)c2cccs2)cc1.
What is the InChIKey of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is UBBWWJCSQDBQTG-QFIPXVFZSA-P. The full InChI is InChI=1S/C22H30N4O2S/c1-3-17-6-8-18(9-7-17)22(19-5-4-14-29-19)24-15-21(28)26-12-10-25(11-13-26)16-20(27)23-2/h4-9,14,22,24H,3,10-13,15-16H2,1-2H3,(H,23,27)/p+2/t22-/m0/s1.
What are the key properties of [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 416.59 g/mol, XLogP of -0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8769494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).