2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

C18H21N3O2S — CID 16548036

IUPAC2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cc2occ(CC(=O)Nc3nnc(CC(C)C)s3)c2cc1C
InChIInChI=1S/C18H21N3O2S/c1-10(2)5-17-20-21-18(24-17)19-16(22)8-13-9-23-15-7-12(4)11(3)6-14(13)15/h6-7,9-10H,5,8H2,1-4H3,(H,19,21,22)
InChIKeyXUQXPWMYNQQGHA-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.28
Rot. Bonds5

About 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 16548036) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID16548036
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cc2occ(CC(=O)Nc3nnc(CC(C)C)s3)c2cc1C
InChIInChI=1S/C18H21N3O2S/c1-10(2)5-17-20-21-18(24-17)19-16(22)8-13-9-23-15-7-12(4)11(3)6-14(13)15/h6-7,9-10H,5,8H2,1-4H3,(H,19,21,22)
InChIKeyXUQXPWMYNQQGHA-UHFFFAOYSA-N
XLogP4.28
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 18860954
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 16551252
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47130862
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 2641068
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 112765141
2-(6-methyl-1-benzofuran-3-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26209694
2-(5-ethyl-1-benzofuran-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18861193
2-(4-acetamidophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 18195919
2-(2-methoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3388491
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
2-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 8750095

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 16548036) is 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1cc2occ(CC(=O)Nc3nnc(CC(C)C)s3)c2cc1C.
What is the InChIKey of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XUQXPWMYNQQGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-10(2)5-17-20-21-18(24-17)19-16(22)8-13-9-23-15-7-12(4)11(3)6-14(13)15/h6-7,9-10H,5,8H2,1-4H3,(H,19,21,22).
What are the key properties of 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 343.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 16548036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).