2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C21H26N3O3S+ — CID 8993368

IUPAC2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCCOc1cc2c(cc1OCC)C[NH+]([C@@H](C)c1nnc(-c3cccs3)o1)CC2
InChIInChI=1S/C21H25N3O3S/c1-4-25-17-11-15-8-9-24(13-16(15)12-18(17)26-5-2)14(3)20-22-23-21(27-20)19-7-6-10-28-19/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyHEPDPFVDKGPWLE-AWEZNQCLSA-O
MW400.52 g/mol
LogP3.30
Rot. Bonds7

About 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 8993368) has the molecular formula C21H26N3O3S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID8993368
Molecular FormulaC21H26N3O3S+
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCCOc1cc2c(cc1OCC)C[NH+]([C@@H](C)c1nnc(-c3cccs3)o1)CC2
InChIInChI=1S/C21H25N3O3S/c1-4-25-17-11-15-8-9-24(13-16(15)12-18(17)26-5-2)14(3)20-22-23-21(27-20)19-7-6-10-28-19/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyHEPDPFVDKGPWLE-AWEZNQCLSA-O
XLogP3.30
TPSA61.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole with MolForge

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Related Compounds

N-ethyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 60661957
2-thiophen-2-yl-5-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 9036537
2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028909
2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028046
2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9036940
2-[1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 55470954
2-thiophen-2-yl-5-[(1S)-1-(2,4,5-trichlorophenoxy)ethyl]-1,3,4-oxadiazole
CID 7701319
N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9053867
N-tert-butyl-2-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131375
furan-2-yl-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-4-ium-1-yl]methanone
CID 9034452
2-(4-ethoxyphenyl)-5-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7734454
N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9044717

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 8993368) is 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is CCOc1cc2c(cc1OCC)C[NH+]([C@@H](C)c1nnc(-c3cccs3)o1)CC2.
What is the InChIKey of 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is HEPDPFVDKGPWLE-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H25N3O3S/c1-4-25-17-11-15-8-9-24(13-16(15)12-18(17)26-5-2)14(3)20-22-23-21(27-20)19-7-6-10-28-19/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 400.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 8993368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).