tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane

C64H71N9O14S3 — CID 175653248

IUPACtris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane
SMILESC1COCCO1.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC
InChIInChI=1S/3C20H21N3O4S.C4H8O2/c3*1-12(2)27-15-8-5-13(6-9-15)19(24)22-20-21-18(23-28-20)14-7-10-16(25-3)17(11-14)26-4;1-2-6-4-3-5-1/h3*5-12H,1-4H3,(H,21,22,23,24);1-4H2
InChIKeyRRKGQAQSNRHUAG-UHFFFAOYSA-N
MW1286.52 g/mol
LogP12.82
Rot. Bonds21

About tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane

tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane (PubChem CID 175653248) has the molecular formula C64H71N9O14S3 and a molecular weight of 1286.52 g/mol. Its IUPAC name is tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane.

Molecular Properties

Compound Nametris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane
PubChem CID175653248
Molecular FormulaC64H71N9O14S3
Molecular Weight1286.52 g/mol
Exact Mass1285.43
IUPAC Nametris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane
SMILESC1COCCO1.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC
InChIInChI=1S/3C20H21N3O4S.C4H8O2/c3*1-12(2)27-15-8-5-13(6-9-15)19(24)22-20-21-18(23-28-20)14-7-10-16(25-3)17(11-14)26-4;1-2-6-4-3-5-1/h3*5-12H,1-4H3,(H,21,22,23,24);1-4H2
InChIKeyRRKGQAQSNRHUAG-UHFFFAOYSA-N
XLogP12.82
TPSA266.17 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.52
LogP ≤ 512.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane?
The IUPAC name of tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane (CID 175653248) is tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane.
What is the SMILES notation for tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane?
The canonical SMILES for tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane is C1COCCO1.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)c3ccc(OC(C)C)cc3)n2)cc1OC.
What is the InChIKey of tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane?
The InChIKey is RRKGQAQSNRHUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H21N3O4S.C4H8O2/c3*1-12(2)27-15-8-5-13(6-9-15)19(24)22-20-21-18(23-28-20)14-7-10-16(25-3)17(11-14)26-4;1-2-6-4-3-5-1/h3*5-12H,1-4H3,(H,21,22,23,24);1-4H2.
What are the key properties of tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane?
tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane has a molecular weight of 1286.52 g/mol, XLogP of 12.82, 21 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane is sourced from PubChem (CID 175653248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).