[2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium

C18H31ClN4O2S+2 — CID 8768511

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC(C)(C)C)CC(=O)N1CC[NH+](Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C18H29ClN4O2S/c1-18(2,3)20-16(24)12-21(4)13-17(25)23-9-7-22(8-10-23)11-14-5-6-15(19)26-14/h5-6H,7-13H2,1-4H3,(H,20,24)/p+2
InChIKeyRMXHGWNVSRTFLH-UHFFFAOYSA-P
MW402.99 g/mol
LogP-0.94
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium (PubChem CID 8768511) has the molecular formula C18H31ClN4O2S+2 and a molecular weight of 402.99 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium
PubChem CID8768511
Molecular FormulaC18H31ClN4O2S+2
Molecular Weight402.99 g/mol
Exact Mass402.18
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC(C)(C)C)CC(=O)N1CC[NH+](Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C18H29ClN4O2S/c1-18(2,3)20-16(24)12-21(4)13-17(25)23-9-7-22(8-10-23)11-14-5-6-15(19)26-14/h5-6H,7-13H2,1-4H3,(H,20,24)/p+2
InChIKeyRMXHGWNVSRTFLH-UHFFFAOYSA-P
XLogP-0.94
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813839
methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790151
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8910937
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8766762
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711610
(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
CID 8556076
[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8558610
[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913671
N-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetamide
CID 51223592
1-(2-chlorophenyl)sulfonyl-4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium
CID 9301474
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711796
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9262117

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium (CID 8768511) is [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NC(C)(C)C)CC(=O)N1CC[NH+](Cc2ccc(Cl)s2)CC1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium?
The InChIKey is RMXHGWNVSRTFLH-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H29ClN4O2S/c1-18(2,3)20-16(24)12-21(4)13-17(25)23-9-7-22(8-10-23)11-14-5-6-15(19)26-14/h5-6H,7-13H2,1-4H3,(H,20,24)/p+2.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium has a molecular weight of 402.99 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8768511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).