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

C20H19F3N4O2S — CID 73353558

IUPAC2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C(N)=O)s1
InChIInChI=1S/C20H19F3N4O2S/c1-19(2,3)11-7-4-5-9-13(11)29-17-12(8-6-10-25-17)26-18-27-15(20(21,22)23)14(30-18)16(24)28/h4-10H,1-3H3,(H2,24,28)(H,26,27)
InChIKeyXYOPVMQQIVZUFF-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.49
Rot. Bonds5

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

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 73353558) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID73353558
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C(N)=O)s1
InChIInChI=1S/C20H19F3N4O2S/c1-19(2,3)11-7-4-5-9-13(11)29-17-12(8-6-10-25-17)26-18-27-15(20(21,22)23)14(30-18)16(24)28/h4-10H,1-3H3,(H2,24,28)(H,26,27)
InChIKeyXYOPVMQQIVZUFF-UHFFFAOYSA-N
XLogP5.49
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.49
H-Bond Donors ≤ 52
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-carboxamide?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 73353558) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C(N)=O)s1.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XYOPVMQQIVZUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-19(2,3)11-7-4-5-9-13(11)29-17-12(8-6-10-25-17)26-18-27-15(20(21,22)23)14(30-18)16(24)28/h4-10H,1-3H3,(H2,24,28)(H,26,27).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 73353558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).