2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide

C17H20N4OS3 — CID 55375669

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESCCCCSc1nnc(SCC(=O)N(CCC#N)c2ccccc2)s1
InChIInChI=1S/C17H20N4OS3/c1-2-3-12-23-16-19-20-17(25-16)24-13-15(22)21(11-7-10-18)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,11-13H2,1H3
InChIKeyNXEJFQYYJJFMFE-UHFFFAOYSA-N
MW392.58 g/mol
LogP4.47
Rot. Bonds10

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (PubChem CID 55375669) has the molecular formula C17H20N4OS3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
PubChem CID55375669
Molecular FormulaC17H20N4OS3
Molecular Weight392.58 g/mol
Exact Mass392.08
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESCCCCSc1nnc(SCC(=O)N(CCC#N)c2ccccc2)s1
InChIInChI=1S/C17H20N4OS3/c1-2-3-12-23-16-19-20-17(25-16)24-13-15(22)21(11-7-10-18)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,11-13H2,1H3
InChIKeyNXEJFQYYJJFMFE-UHFFFAOYSA-N
XLogP4.47
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 43030009
N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7692214
3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
CID 24571885
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 16500070
N-(2-cyanoethyl)-N-phenyloctanamide
CID 43085178
N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 55845116
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074
N-(2-cyanoethyl)-2-(2-methylquinazolin-4-yl)sulfanyl-N-phenylacetamide
CID 84601919
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
CID 2679989
N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3885258

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (CID 55375669) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is CCCCSc1nnc(SCC(=O)N(CCC#N)c2ccccc2)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The InChIKey is NXEJFQYYJJFMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS3/c1-2-3-12-23-16-19-20-17(25-16)24-13-15(22)21(11-7-10-18)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,11-13H2,1H3.
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide has a molecular weight of 392.58 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is sourced from PubChem (CID 55375669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).