2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole

C26H44N2S2 — CID 146230344

IUPAC2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole
SMILESCC(C)(C)Cc1ncc(CC(C)(C)CCC(C)(C)Cc2cnc(CC(C)(C)C)s2)s1
InChIInChI=1S/C26H44N2S2/c1-23(2,3)15-21-27-17-19(29-21)13-25(7,8)11-12-26(9,10)14-20-18-28-22(30-20)16-24(4,5)6/h17-18H,11-16H2,1-10H3
InChIKeyKWRAFTQNMZMKKO-UHFFFAOYSA-N
MW448.79 g/mol
LogP8.39
Rot. Bonds9

About 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole

2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole (PubChem CID 146230344) has the molecular formula C26H44N2S2 and a molecular weight of 448.79 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole
PubChem CID146230344
Molecular FormulaC26H44N2S2
Molecular Weight448.79 g/mol
Exact Mass448.29
IUPAC Name2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole
SMILESCC(C)(C)Cc1ncc(CC(C)(C)CCC(C)(C)Cc2cnc(CC(C)(C)C)s2)s1
InChIInChI=1S/C26H44N2S2/c1-23(2,3)15-21-27-17-19(29-21)13-25(7,8)11-12-26(9,10)14-20-18-28-22(30-20)16-24(4,5)6/h17-18H,11-16H2,1-10H3
InChIKeyKWRAFTQNMZMKKO-UHFFFAOYSA-N
XLogP8.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.79
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole (CID 146230344) is 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole is CC(C)(C)Cc1ncc(CC(C)(C)CCC(C)(C)Cc2cnc(CC(C)(C)C)s2)s1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole?
The InChIKey is KWRAFTQNMZMKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2S2/c1-23(2,3)15-21-27-17-19(29-21)13-25(7,8)11-12-26(9,10)14-20-18-28-22(30-20)16-24(4,5)6/h17-18H,11-16H2,1-10H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole?
2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole has a molecular weight of 448.79 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-[6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-2,2,5,5-tetramethylhexyl]-1,3-thiazole is sourced from PubChem (CID 146230344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).