[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

C22H34N3O2S+ — CID 8905656

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NCc1cccs1)CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N3O2S/c1-2-25(13-20(26)23-12-19-4-3-5-28-19)14-21(27)24-15-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,2,6-15H2,1H3,(H,23,26)(H,24,27)/p+1
InChIKeyKKMVORRWZVXMOS-UHFFFAOYSA-O
MW404.60 g/mol
LogP1.60
Rot. Bonds9

About [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (PubChem CID 8905656) has the molecular formula C22H34N3O2S+ and a molecular weight of 404.60 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
PubChem CID8905656
Molecular FormulaC22H34N3O2S+
Molecular Weight404.60 g/mol
Exact Mass404.24
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NCc1cccs1)CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N3O2S/c1-2-25(13-20(26)23-12-19-4-3-5-28-19)14-21(27)24-15-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,2,6-15H2,1H3,(H,23,26)(H,24,27)/p+1
InChIKeyKKMVORRWZVXMOS-UHFFFAOYSA-O
XLogP1.60
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium with MolForge

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Related Compounds

ethyl-[2-(4-ethylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906112
ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8905716
2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4814345
N-(1-adamantylmethyl)-1-thiophen-2-ylmethanamine
CID 55027346
[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8799729
ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906119
ethyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 7830915
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256
ethyl-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8592055
ethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906338
ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
CID 7988270
2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8792516

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (CID 8905656) is [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is CC[NH+](CC(=O)NCc1cccs1)CC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The InChIKey is KKMVORRWZVXMOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3O2S/c1-2-25(13-20(26)23-12-19-4-3-5-28-19)14-21(27)24-15-22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,2,6-15H2,1H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
[2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium has a molecular weight of 404.60 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is sourced from PubChem (CID 8905656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).