2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol

C26H40N2O2S — CID 25222679

IUPAC2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
SMILESCCN(CC)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIInChI=1S/C26H40N2O2S/c1-9-28(10-2)26(11-13-30-14-12-26)23-27-21(17-31-23)18-15-19(24(3,4)5)22(29)20(16-18)25(6,7)8/h15-17,29H,9-14H2,1-8H3
InChIKeyGXWDJBMYGJCJFQ-UHFFFAOYSA-N
MW444.69 g/mol
LogP6.46
Rot. Bonds5

About 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol

2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol (PubChem CID 25222679) has the molecular formula C26H40N2O2S and a molecular weight of 444.69 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
PubChem CID25222679
Molecular FormulaC26H40N2O2S
Molecular Weight444.69 g/mol
Exact Mass444.28
IUPAC Name2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
SMILESCCN(CC)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIInChI=1S/C26H40N2O2S/c1-9-28(10-2)26(11-13-30-14-12-26)23-27-21(17-31-23)18-15-19(24(3,4)5)22(29)20(16-18)25(6,7)8/h15-17,29H,9-14H2,1-8H3
InChIKeyGXWDJBMYGJCJFQ-UHFFFAOYSA-N
XLogP6.46
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol (CID 25222679) is 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol is CCN(CC)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol?
The InChIKey is GXWDJBMYGJCJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2S/c1-9-28(10-2)26(11-13-30-14-12-26)23-27-21(17-31-23)18-15-19(24(3,4)5)22(29)20(16-18)25(6,7)8/h15-17,29H,9-14H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol?
2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol has a molecular weight of 444.69 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[4-(diethylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 25222679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).