[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

C23H26N4O5S — CID 55626899

IUPAC[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cn3nc(-c4ccc(OC)c(OC)c4)oc3=S)CC2)cc1
InChIInChI=1S/C23H26N4O5S/c1-29-18-7-4-16(5-8-18)22(28)26-12-10-25(11-13-26)15-27-23(33)32-21(24-27)17-6-9-19(30-2)20(14-17)31-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyGLROFIDUZAEFQJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.31
Rot. Bonds7

About [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 55626899) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID55626899
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cn3nc(-c4ccc(OC)c(OC)c4)oc3=S)CC2)cc1
InChIInChI=1S/C23H26N4O5S/c1-29-18-7-4-16(5-8-18)22(28)26-12-10-25(11-13-26)15-27-23(33)32-21(24-27)17-6-9-19(30-2)20(14-17)31-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyGLROFIDUZAEFQJ-UHFFFAOYSA-N
XLogP3.31
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 86927750
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
(4-methoxyphenyl)-[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 50762202
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one
CID 60526462
cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 18271261
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 997986

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 55626899) is [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(Cn3nc(-c4ccc(OC)c(OC)c4)oc3=S)CC2)cc1.
What is the InChIKey of [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is GLROFIDUZAEFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-29-18-7-4-16(5-8-18)22(28)26-12-10-25(11-13-26)15-27-23(33)32-21(24-27)17-6-9-19(30-2)20(14-17)31-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 470.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 55626899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).