2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

C20H17F3N4OS — CID 59128841

IUPAC2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C#N)s1
InChIInChI=1S/C20H17F3N4OS/c1-19(2,3)12-7-4-5-9-14(12)28-17-13(8-6-10-25-17)26-18-27-16(20(21,22)23)15(11-24)29-18/h4-10H,1-3H3,(H,26,27)
InChIKeyLSERZMVXHIFCNZ-UHFFFAOYSA-N
MW418.44 g/mol
LogP6.26
Rot. Bonds4

About 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 59128841) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
PubChem CID59128841
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C#N)s1
InChIInChI=1S/C20H17F3N4OS/c1-19(2,3)12-7-4-5-9-14(12)28-17-13(8-6-10-25-17)26-18-27-16(20(21,22)23)15(11-24)29-18/h4-10H,1-3H3,(H,26,27)
InChIKeyLSERZMVXHIFCNZ-UHFFFAOYSA-N
XLogP6.26
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (CID 59128841) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C#N)s1.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is LSERZMVXHIFCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c1-19(2,3)12-7-4-5-9-14(12)28-17-13(8-6-10-25-17)26-18-27-16(20(21,22)23)15(11-24)29-18/h4-10H,1-3H3,(H,26,27).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 418.44 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 59128841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).