3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione

C19H23N4O3S+ — CID 2108579

IUPAC3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccccc1N1CC[NH+](Cn2nc(-c3ccco3)oc2=S)CC1
InChIInChI=1S/C19H22N4O3S/c1-2-24-16-7-4-3-6-15(16)22-11-9-21(10-12-22)14-23-19(27)26-18(20-23)17-8-5-13-25-17/h3-8,13H,2,9-12,14H2,1H3/p+1
InChIKeyJJZQOHKDKXPUKN-UHFFFAOYSA-O
MW387.49 g/mol
LogP2.23
Rot. Bonds6

About 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione

3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 2108579) has the molecular formula C19H23N4O3S+ and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
PubChem CID2108579
Molecular FormulaC19H23N4O3S+
Molecular Weight387.49 g/mol
Exact Mass387.15
IUPAC Name3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccccc1N1CC[NH+](Cn2nc(-c3ccco3)oc2=S)CC1
InChIInChI=1S/C19H22N4O3S/c1-2-24-16-7-4-3-6-15(16)22-11-9-21(10-12-22)14-23-19(27)26-18(20-23)17-8-5-13-25-17/h3-8,13H,2,9-12,14H2,1H3/p+1
InChIKeyJJZQOHKDKXPUKN-UHFFFAOYSA-O
XLogP2.23
TPSA61.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9319426
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
CID 6975358
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9027893
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetohydrazide
CID 7060420
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244784
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 78781102
N-(2-cyclopentylpyrazol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9328321

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione (CID 2108579) is 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione is CCOc1ccccc1N1CC[NH+](Cn2nc(-c3ccco3)oc2=S)CC1.
What is the InChIKey of 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is JJZQOHKDKXPUKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O3S/c1-2-24-16-7-4-3-6-15(16)22-11-9-21(10-12-22)14-23-19(27)26-18(20-23)17-8-5-13-25-17/h3-8,13H,2,9-12,14H2,1H3/p+1.
What are the key properties of 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 387.49 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2108579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).