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

C26H27N3OS — CID 59128900

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine
SMILESCCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
InChIInChI=1S/C26H27N3OS/c1-5-20-23(18-12-7-6-8-13-18)31-25(28-20)29-21-15-11-17-27-24(21)30-22-16-10-9-14-19(22)26(2,3)4/h6-17H,5H2,1-4H3,(H,28,29)
InChIKeyJNLLMVHPIRGPEL-UHFFFAOYSA-N
MW429.59 g/mol
LogP7.60
Rot. Bonds6

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

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine (PubChem CID 59128900) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine
PubChem CID59128900
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine
SMILESCCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
InChIInChI=1S/C26H27N3OS/c1-5-20-23(18-12-7-6-8-13-18)31-25(28-20)29-21-15-11-17-27-24(21)30-22-16-10-9-14-19(22)26(2,3)4/h6-17H,5H2,1-4H3,(H,28,29)
InChIKeyJNLLMVHPIRGPEL-UHFFFAOYSA-N
XLogP7.60
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine (CID 59128900) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine is CCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine?
The InChIKey is JNLLMVHPIRGPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-5-20-23(18-12-7-6-8-13-18)31-25(28-20)29-21-15-11-17-27-24(21)30-22-16-10-9-14-19(22)26(2,3)4/h6-17H,5H2,1-4H3,(H,28,29).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine has a molecular weight of 429.59 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-ethyl-5-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 59128900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).