3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide

C13H8F3N3O2S — CID 1245476

IUPAC3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2nnc(C(F)(F)F)s2)oc2ccccc12
InChIInChI=1S/C13H8F3N3O2S/c1-6-7-4-2-3-5-8(7)21-9(6)10(20)17-12-19-18-11(22-12)13(14,15)16/h2-5H,1H3,(H,17,19,20)
InChIKeyHGHLBIBEUKQKNI-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.86
Rot. Bonds2

About 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 1245476) has the molecular formula C13H8F3N3O2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
PubChem CID1245476
Molecular FormulaC13H8F3N3O2S
Molecular Weight327.29 g/mol
Exact Mass327.03
IUPAC Name3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2nnc(C(F)(F)F)s2)oc2ccccc12
InChIInChI=1S/C13H8F3N3O2S/c1-6-7-4-2-3-5-8(7)21-9(6)10(20)17-12-19-18-11(22-12)13(14,15)16/h2-5H,1H3,(H,17,19,20)
InChIKeyHGHLBIBEUKQKNI-UHFFFAOYSA-N
XLogP3.86
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide (CID 1245476) is 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2nnc(C(F)(F)F)s2)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is HGHLBIBEUKQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2S/c1-6-7-4-2-3-5-8(7)21-9(6)10(20)17-12-19-18-11(22-12)13(14,15)16/h2-5H,1H3,(H,17,19,20).
What are the key properties of 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?
3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 327.29 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1245476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).