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

C26H24F3N3O2S — CID 73350590

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O2S/c1-25(2,3)18-8-5-6-10-20(18)34-23-19(9-7-15-30-23)31-24-32-22(26(27,28)29)21(35-24)16-11-13-17(33-4)14-12-16/h5-15H,1-4H3,(H,31,32)
InChIKeyDQXSVPMAUKCEDC-UHFFFAOYSA-N
MW499.56 g/mol
LogP8.07
Rot. Bonds6

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

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 73350590) has the molecular formula C26H24F3N3O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID73350590
Molecular FormulaC26H24F3N3O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O2S/c1-25(2,3)18-8-5-6-10-20(18)34-23-19(9-7-15-30-23)31-24-32-22(26(27,28)29)21(35-24)16-11-13-17(33-4)14-12-16/h5-15H,1-4H3,(H,31,32)
InChIKeyDQXSVPMAUKCEDC-UHFFFAOYSA-N
XLogP8.07
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 73350590) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is COc1ccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is DQXSVPMAUKCEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2S/c1-25(2,3)18-8-5-6-10-20(18)34-23-19(9-7-15-30-23)31-24-32-22(26(27,28)29)21(35-24)16-11-13-17(33-4)14-12-16/h5-15H,1-4H3,(H,31,32).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 499.56 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 73350590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).