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

C27H40N2O2S — CID 25221005

IUPAC2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol
SMILESCC(C)(C)c1cc(-c2csc(C3(N4CCCCC4)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H40N2O2S/c1-25(2,3)20-16-19(17-21(23(20)30)26(4,5)6)22-18-32-24(28-22)27(10-14-31-15-11-27)29-12-8-7-9-13-29/h16-18,30H,7-15H2,1-6H3
InChIKeyCOLTZBDSWGVCQJ-UHFFFAOYSA-N
MW456.70 g/mol
LogP6.60
Rot. Bonds3

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

2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol (PubChem CID 25221005) has the molecular formula C27H40N2O2S and a molecular weight of 456.70 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol
PubChem CID25221005
Molecular FormulaC27H40N2O2S
Molecular Weight456.70 g/mol
Exact Mass456.28
IUPAC Name2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol
SMILESCC(C)(C)c1cc(-c2csc(C3(N4CCCCC4)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H40N2O2S/c1-25(2,3)20-16-19(17-21(23(20)30)26(4,5)6)22-18-32-24(28-22)27(10-14-31-15-11-27)29-12-8-7-9-13-29/h16-18,30H,7-15H2,1-6H3
InChIKeyCOLTZBDSWGVCQJ-UHFFFAOYSA-N
XLogP6.60
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 56.60
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-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol (CID 25221005) is 2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol is CC(C)(C)c1cc(-c2csc(C3(N4CCCCC4)CCOCC3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol?
The InChIKey is COLTZBDSWGVCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2S/c1-25(2,3)20-16-19(17-21(23(20)30)26(4,5)6)22-18-32-24(28-22)27(10-14-31-15-11-27)29-12-8-7-9-13-29/h16-18,30H,7-15H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol?
2,6-ditert-butyl-4-[2-(4-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol has a molecular weight of 456.70 g/mol, XLogP of 6.60, 3 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-piperidin-1-yloxan-4-yl)-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 25221005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).