4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine

C28H31N3OS — CID 59128997

IUPAC4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C28H31N3OS/c1-27(2,3)20-15-10-11-17-22(20)32-25-21(16-12-18-29-25)30-26-31-24(28(4,5)6)23(33-26)19-13-8-7-9-14-19/h7-18H,1-6H3,(H,30,31)
InChIKeyAPQMVTDYOJHJQN-UHFFFAOYSA-N
MW457.64 g/mol
LogP8.34
Rot. Bonds5

About 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine

4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine (PubChem CID 59128997) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine
PubChem CID59128997
Molecular FormulaC28H31N3OS
Molecular Weight457.64 g/mol
Exact Mass457.22
IUPAC Name4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C28H31N3OS/c1-27(2,3)20-15-10-11-17-22(20)32-25-21(16-12-18-29-25)30-26-31-24(28(4,5)6)23(33-26)19-13-8-7-9-14-19/h7-18H,1-6H3,(H,30,31)
InChIKeyAPQMVTDYOJHJQN-UHFFFAOYSA-N
XLogP8.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine (CID 59128997) is 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)C)c(-c2ccccc2)s1.
What is the InChIKey of 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine?
The InChIKey is APQMVTDYOJHJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-27(2,3)20-15-10-11-17-22(20)32-25-21(16-12-18-29-25)30-26-31-24(28(4,5)6)23(33-26)19-13-8-7-9-14-19/h7-18H,1-6H3,(H,30,31).
What are the key properties of 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine?
4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine has a molecular weight of 457.64 g/mol, XLogP of 8.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 59128997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).