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

C20H20F3N3OS — CID 59128890

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C20H20F3N3OS/c1-12-16(20(21,22)23)26-18(28-12)25-14-9-7-11-24-17(14)27-15-10-6-5-8-13(15)19(2,3)4/h5-11H,1-4H3,(H,25,26)
InChIKeyWKEMPOYEXIJENE-UHFFFAOYSA-N
MW407.46 g/mol
LogP6.70
Rot. Bonds4

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

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 59128890) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID59128890
Molecular FormulaC20H20F3N3OS
Molecular Weight407.46 g/mol
Exact Mass407.13
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C20H20F3N3OS/c1-12-16(20(21,22)23)26-18(28-12)25-14-9-7-11-24-17(14)27-15-10-6-5-8-13(15)19(2,3)4/h5-11H,1-4H3,(H,25,26)
InChIKeyWKEMPOYEXIJENE-UHFFFAOYSA-N
XLogP6.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 56.70
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-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 59128890) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine is Cc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is WKEMPOYEXIJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c1-12-16(20(21,22)23)26-18(28-12)25-14-9-7-11-24-17(14)27-15-10-6-5-8-13(15)19(2,3)4/h5-11H,1-4H3,(H,25,26).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 407.46 g/mol, XLogP of 6.70, 4 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-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 59128890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).