tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane

C80H92N12O10S8 — CID 175653203

IUPACtetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane
SMILESC1COCCO1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1
InChIInChI=1S/4C19H21N3O2S2.C4H8O2/c4*1-12-5-10-15(25-12)17-21-18(26-22-17)20-16(23)11-24-14-8-6-13(7-9-14)19(2,3)4;1-2-6-4-3-5-1/h4*5-10H,11H2,1-4H3,(H,20,21,22,23);1-4H2
InChIKeyILUZZULFGAEBMF-UHFFFAOYSA-N
MW1638.23 g/mol
LogP19.59
Rot. Bonds20

About tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane

tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane (PubChem CID 175653203) has the molecular formula C80H92N12O10S8 and a molecular weight of 1638.23 g/mol. Its IUPAC name is tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane.

Molecular Properties

Compound Nametetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane
PubChem CID175653203
Molecular FormulaC80H92N12O10S8
Molecular Weight1638.23 g/mol
Exact Mass1636.48
IUPAC Nametetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane
SMILESC1COCCO1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1
InChIInChI=1S/4C19H21N3O2S2.C4H8O2/c4*1-12-5-10-15(25-12)17-21-18(26-22-17)20-16(23)11-24-14-8-6-13(7-9-14)19(2,3)4;1-2-6-4-3-5-1/h4*5-10H,11H2,1-4H3,(H,20,21,22,23);1-4H2
InChIKeyILUZZULFGAEBMF-UHFFFAOYSA-N
XLogP19.59
TPSA274.90 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.23
LogP ≤ 519.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane?
The IUPAC name of tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane (CID 175653203) is tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane.
What is the SMILES notation for tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane?
The canonical SMILES for tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane is C1COCCO1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.Cc1ccc(-c2nsc(NC(=O)COc3ccc(C(C)(C)C)cc3)n2)s1.
What is the InChIKey of tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane?
The InChIKey is ILUZZULFGAEBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H21N3O2S2.C4H8O2/c4*1-12-5-10-15(25-12)17-21-18(26-22-17)20-16(23)11-24-14-8-6-13(7-9-14)19(2,3)4;1-2-6-4-3-5-1/h4*5-10H,11H2,1-4H3,(H,20,21,22,23);1-4H2.
What are the key properties of tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane?
tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane has a molecular weight of 1638.23 g/mol, XLogP of 19.59, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(4-tert-butylphenoxy)-N-[3-(5-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]acetamide);1,4-dioxane is sourced from PubChem (CID 175653203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).