5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C26H34N4OS — CID 90317086

IUPAC5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(C2=CC=CCC=C2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C26H34N4OS/c1-25(2)16-20(17-26(3,4)29-25)30(5)24-28-27-23(32-24)21-14-13-19(15-22(21)31-6)18-11-9-7-8-10-12-18/h7,9-15,20,29H,8,16-17H2,1-6H3
InChIKeyOPRCIYJQNHTFLD-UHFFFAOYSA-N
MW450.65 g/mol
LogP5.86
Rot. Bonds5

About 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 90317086) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID90317086
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(C2=CC=CCC=C2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C26H34N4OS/c1-25(2)16-20(17-26(3,4)29-25)30(5)24-28-27-23(32-24)21-14-13-19(15-22(21)31-6)18-11-9-7-8-10-12-18/h7,9-15,20,29H,8,16-17H2,1-6H3
InChIKeyOPRCIYJQNHTFLD-UHFFFAOYSA-N
XLogP5.86
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 90317086) is 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is COc1cc(C2=CC=CCC=C2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.
What is the InChIKey of 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OPRCIYJQNHTFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-25(2)16-20(17-26(3,4)29-25)30(5)24-28-27-23(32-24)21-14-13-19(15-22(21)31-6)18-11-9-7-8-10-12-18/h7,9-15,20,29H,8,16-17H2,1-6H3.
What are the key properties of 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 450.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohepta-1,3,6-trien-1-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90317086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).