2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C19H23N4O2S+ — CID 9028909

IUPAC2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCOc1ccc(N2CC[NH+]([C@H](C)c3nnc(-c4cccs4)o3)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-14(18-20-21-19(25-18)17-4-3-13-26-17)22-9-11-23(12-10-22)15-5-7-16(24-2)8-6-15/h3-8,13-14H,9-12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyOBMVDEHEOTTWPS-CQSZACIVSA-O
MW371.49 g/mol
LogP2.27
Rot. Bonds5

About 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 9028909) has the molecular formula C19H23N4O2S+ and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID9028909
Molecular FormulaC19H23N4O2S+
Molecular Weight371.49 g/mol
Exact Mass371.15
IUPAC Name2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCOc1ccc(N2CC[NH+]([C@H](C)c3nnc(-c4cccs4)o3)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-14(18-20-21-19(25-18)17-4-3-13-26-17)22-9-11-23(12-10-22)15-5-7-16(24-2)8-6-15/h3-8,13-14H,9-12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyOBMVDEHEOTTWPS-CQSZACIVSA-O
XLogP2.27
TPSA55.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028046
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-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9036940
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-methoxy-4-morpholin-4-yl-N-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
CID 162506096
2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 8856643
[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
CID 9161324
N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086696
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
2-[(1R)-1-(3-methoxyphenyl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39044732
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
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7140828

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 9028909) is 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is COc1ccc(N2CC[NH+]([C@H](C)c3nnc(-c4cccs4)o3)CC2)cc1.
What is the InChIKey of 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is OBMVDEHEOTTWPS-CQSZACIVSA-O. The full InChI is InChI=1S/C19H22N4O2S/c1-14(18-20-21-19(25-18)17-4-3-13-26-17)22-9-11-23(12-10-22)15-5-7-16(24-2)8-6-15/h3-8,13-14H,9-12H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 371.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 9028909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).