2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C14H17N3O2S3 — CID 2218667

IUPAC2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCCSc1nnc(NC(=O)CSCc2ccccc2)s1
InChIInChI=1S/C14H17N3O2S3/c1-19-7-8-21-14-17-16-13(22-14)15-12(18)10-20-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16,18)
InChIKeyAWHWZEGBXCNKJG-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.15
Rot. Bonds9

About 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 2218667) has the molecular formula C14H17N3O2S3 and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID2218667
Molecular FormulaC14H17N3O2S3
Molecular Weight355.51 g/mol
Exact Mass355.05
IUPAC Name2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCCSc1nnc(NC(=O)CSCc2ccccc2)s1
InChIInChI=1S/C14H17N3O2S3/c1-19-7-8-21-14-17-16-13(22-14)15-12(18)10-20-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16,18)
InChIKeyAWHWZEGBXCNKJG-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 2218667) is 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is COCCSc1nnc(NC(=O)CSCc2ccccc2)s1.
What is the InChIKey of 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is AWHWZEGBXCNKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S3/c1-19-7-8-21-14-17-16-13(22-14)15-12(18)10-20-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16,18).
What are the key properties of 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 355.51 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 2218667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).