2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C16H17N3O2S2 — CID 2229896

IUPAC2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)Cc2coc3ccc(C)cc23)s1
InChIInChI=1S/C16H17N3O2S2/c1-3-6-22-16-19-18-15(23-16)17-14(20)8-11-9-21-13-5-4-10(2)7-12(11)13/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18,20)
InChIKeyRBSIVDBIACDDIK-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.28
Rot. Bonds6

About 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2229896) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2229896
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)Cc2coc3ccc(C)cc23)s1
InChIInChI=1S/C16H17N3O2S2/c1-3-6-22-16-19-18-15(23-16)17-14(20)8-11-9-21-13-5-4-10(2)7-12(11)13/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18,20)
InChIKeyRBSIVDBIACDDIK-UHFFFAOYSA-N
XLogP4.28
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2229896) is 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)Cc2coc3ccc(C)cc23)s1.
What is the InChIKey of 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is RBSIVDBIACDDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-3-6-22-16-19-18-15(23-16)17-14(20)8-11-9-21-13-5-4-10(2)7-12(11)13/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18,20).
What are the key properties of 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 347.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2229896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).