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

C17H19N3O2S — CID 2947042

IUPAC3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3nnc(CC(C)C)s3)c(C)c2c1
InChIInChI=1S/C17H19N3O2S/c1-9(2)7-14-19-20-17(23-14)18-16(21)15-11(4)12-8-10(3)5-6-13(12)22-15/h5-6,8-9H,7H2,1-4H3,(H,18,20,21)
InChIKeyPYYGHAHFWRGPJQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP4.35
Rot. Bonds4

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

3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 2947042) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
PubChem CID2947042
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3nnc(CC(C)C)s3)c(C)c2c1
InChIInChI=1S/C17H19N3O2S/c1-9(2)7-14-19-20-17(23-14)18-16(21)15-11(4)12-8-10(3)5-6-13(12)22-15/h5-6,8-9H,7H2,1-4H3,(H,18,20,21)
InChIKeyPYYGHAHFWRGPJQ-UHFFFAOYSA-N
XLogP4.35
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide (CID 2947042) is 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)Nc3nnc(CC(C)C)s3)c(C)c2c1.
What is the InChIKey of 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is PYYGHAHFWRGPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-9(2)7-14-19-20-17(23-14)18-16(21)15-11(4)12-8-10(3)5-6-13(12)22-15/h5-6,8-9H,7H2,1-4H3,(H,18,20,21).
What are the key properties of 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?
3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2947042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).