(4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

C18H25N4O4S+ — CID 9069817

IUPAC(4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3snnc3C)CC2)c(OC)c1OC
InChIInChI=1S/C18H24N4O4S/c1-12-17(27-20-19-12)18(23)22-9-7-21(8-10-22)11-13-5-6-14(24-2)16(26-4)15(13)25-3/h5-6H,7-11H2,1-4H3/p+1
InChIKeyYRTMYNQGXBDMKC-UHFFFAOYSA-O
MW393.49 g/mol
LogP0.41
Rot. Bonds6

About (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

(4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 9069817) has the molecular formula C18H25N4O4S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID9069817
Molecular FormulaC18H25N4O4S+
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name(4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3snnc3C)CC2)c(OC)c1OC
InChIInChI=1S/C18H24N4O4S/c1-12-17(27-20-19-12)18(23)22-9-7-21(8-10-22)11-13-5-6-14(24-2)16(26-4)15(13)25-3/h5-6H,7-11H2,1-4H3/p+1
InChIKeyYRTMYNQGXBDMKC-UHFFFAOYSA-O
XLogP0.41
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4755372
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9069724
(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7459902
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 21174895
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9127902
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
CID 9127700
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173

Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 9069817) is (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1ccc(C[NH+]2CCN(C(=O)c3snnc3C)CC2)c(OC)c1OC.
What is the InChIKey of (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is YRTMYNQGXBDMKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O4S/c1-12-17(27-20-19-12)18(23)22-9-7-21(8-10-22)11-13-5-6-14(24-2)16(26-4)15(13)25-3/h5-6H,7-11H2,1-4H3/p+1.
What are the key properties of (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9069817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).