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

C28H28F3N3OS — CID 59128790

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)c1ccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3OS/c1-17(2)18-12-14-19(15-13-18)23-24(28(29,30)31)34-26(36-23)33-21-10-8-16-32-25(21)35-22-11-7-6-9-20(22)27(3,4)5/h6-17H,1-5H3,(H,33,34)
InChIKeyWFSRRPVNLWYJCR-UHFFFAOYSA-N
MW511.61 g/mol
LogP9.18
Rot. Bonds6

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

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 59128790) has the molecular formula C28H28F3N3OS and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID59128790
Molecular FormulaC28H28F3N3OS
Molecular Weight511.61 g/mol
Exact Mass511.19
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)c1ccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3OS/c1-17(2)18-12-14-19(15-13-18)23-24(28(29,30)31)34-26(36-23)33-21-10-8-16-32-25(21)35-22-11-7-6-9-20(22)27(3,4)5/h6-17H,1-5H3,(H,33,34)
InChIKeyWFSRRPVNLWYJCR-UHFFFAOYSA-N
XLogP9.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 59.18
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]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 59128790) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is CC(C)c1ccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is WFSRRPVNLWYJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3OS/c1-17(2)18-12-14-19(15-13-18)23-24(28(29,30)31)34-26(36-23)33-21-10-8-16-32-25(21)35-22-11-7-6-9-20(22)27(3,4)5/h6-17H,1-5H3,(H,33,34).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 511.61 g/mol, XLogP of 9.18, 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]-5-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 59128790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).