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

C20H30N2OS — CID 87312657

IUPAC2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol
SMILESCN(C)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1
InChIInChI=1S/C20H30N2OS/c1-19(2,3)14-9-13(10-15(18(14)23)20(4,5)6)16-12-24-17(21-16)11-22(7)8/h9-10,12,23H,11H2,1-8H3
InChIKeyQHKZOAMCTFXZHG-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.17
Rot. Bonds3

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

2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol (PubChem CID 87312657) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol
PubChem CID87312657
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol
SMILESCN(C)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1
InChIInChI=1S/C20H30N2OS/c1-19(2,3)14-9-13(10-15(18(14)23)20(4,5)6)16-12-24-17(21-16)11-22(7)8/h9-10,12,23H,11H2,1-8H3
InChIKeyQHKZOAMCTFXZHG-UHFFFAOYSA-N
XLogP5.17
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol (CID 87312657) is 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol is CN(C)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol?
The InChIKey is QHKZOAMCTFXZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-19(2,3)14-9-13(10-15(18(14)23)20(4,5)6)16-12-24-17(21-16)11-22(7)8/h9-10,12,23H,11H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol?
2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol has a molecular weight of 346.54 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 87312657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).