N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide

C19H12F3N3O2S — CID 87608815

IUPACN-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)nc2)s1)c1coc2ccccc12
InChIInChI=1S/C19H12F3N3O2S/c20-19(21,22)16-6-5-11(8-23-16)7-12-9-24-18(28-12)25-17(26)14-10-27-15-4-2-1-3-13(14)15/h1-6,8-10H,7H2,(H,24,25,26)
InChIKeyOCDDDSSJBFQYSE-UHFFFAOYSA-N
MW403.39 g/mol
LogP5.15
Rot. Bonds4

About N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide

N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide (PubChem CID 87608815) has the molecular formula C19H12F3N3O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide
PubChem CID87608815
Molecular FormulaC19H12F3N3O2S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC NameN-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)nc2)s1)c1coc2ccccc12
InChIInChI=1S/C19H12F3N3O2S/c20-19(21,22)16-6-5-11(8-23-16)7-12-9-24-18(28-12)25-17(26)14-10-27-15-4-2-1-3-13(14)15/h1-6,8-10H,7H2,(H,24,25,26)
InChIKeyOCDDDSSJBFQYSE-UHFFFAOYSA-N
XLogP5.15
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide (CID 87608815) is N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide is O=C(Nc1ncc(Cc2ccc(C(F)(F)F)nc2)s1)c1coc2ccccc12.
What is the InChIKey of N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide?
The InChIKey is OCDDDSSJBFQYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2S/c20-19(21,22)16-6-5-11(8-23-16)7-12-9-24-18(28-12)25-17(26)14-10-27-15-4-2-1-3-13(14)15/h1-6,8-10H,7H2,(H,24,25,26).
What are the key properties of N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide?
N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazol-2-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87608815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).