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

C21H19N3O2S2 — CID 112765141

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)Nc3nnc(SCc4ccccc4)s3)c2cc1C
InChIInChI=1S/C21H19N3O2S2/c1-13-8-17-16(11-26-18(17)9-14(13)2)10-19(25)22-20-23-24-21(28-20)27-12-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3,(H,22,23,25)
InChIKeyRFBAIUDXXLXGNS-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.37
Rot. Bonds6

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide (PubChem CID 112765141) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
PubChem CID112765141
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)Nc3nnc(SCc4ccccc4)s3)c2cc1C
InChIInChI=1S/C21H19N3O2S2/c1-13-8-17-16(11-26-18(17)9-14(13)2)10-19(25)22-20-23-24-21(28-20)27-12-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3,(H,22,23,25)
InChIKeyRFBAIUDXXLXGNS-UHFFFAOYSA-N
XLogP5.37
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.37
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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Related Compounds

2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 16551252
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 18861674
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
N-(2-benzylpyrazol-3-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 17395817
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-quinolin-8-ylacetamide
CID 51307025
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 4857721
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide (CID 112765141) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide is Cc1cc2occ(CC(=O)Nc3nnc(SCc4ccccc4)s3)c2cc1C.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide?
The InChIKey is RFBAIUDXXLXGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-13-8-17-16(11-26-18(17)9-14(13)2)10-19(25)22-20-23-24-21(28-20)27-12-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3,(H,22,23,25).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide has a molecular weight of 409.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 112765141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).