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

C23H34N2O2S — CID 25222681

IUPAC2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
SMILESCNC1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIInChI=1S/C23H34N2O2S/c1-21(2,3)16-12-15(13-17(19(16)26)22(4,5)6)18-14-28-20(25-18)23(24-7)8-10-27-11-9-23/h12-14,24,26H,8-11H2,1-7H3
InChIKeyWOZSIILXBCCBNM-UHFFFAOYSA-N
MW402.60 g/mol
LogP5.34
Rot. Bonds3

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

2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol (PubChem CID 25222681) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
PubChem CID25222681
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Name2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol
SMILESCNC1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIInChI=1S/C23H34N2O2S/c1-21(2,3)16-12-15(13-17(19(16)26)22(4,5)6)18-14-28-20(25-18)23(24-7)8-10-27-11-9-23/h12-14,24,26H,8-11H2,1-7H3
InChIKeyWOZSIILXBCCBNM-UHFFFAOYSA-N
XLogP5.34
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol (CID 25222681) is 2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol is CNC1(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-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol?
The InChIKey is WOZSIILXBCCBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-21(2,3)16-12-15(13-17(19(16)26)22(4,5)6)18-14-28-20(25-18)23(24-7)8-10-27-11-9-23/h12-14,24,26H,8-11H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol?
2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol has a molecular weight of 402.60 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[4-(methylamino)oxan-4-yl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 25222681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).