N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

C18H19N3O4S3 — CID 55382470

IUPACN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2nnc(SCc3cccs3)s2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O4S3/c1-23-13-7-11(8-14(24-2)16(13)25-3)9-15(22)19-17-20-21-18(28-17)27-10-12-5-4-6-26-12/h4-8H,9-10H2,1-3H3,(H,19,20,22)
InChIKeyJGCUGUOSUIMLKZ-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.10
Rot. Bonds9

About N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 55382470) has the molecular formula C18H19N3O4S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID55382470
Molecular FormulaC18H19N3O4S3
Molecular Weight437.57 g/mol
Exact Mass437.05
IUPAC NameN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2nnc(SCc3cccs3)s2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O4S3/c1-23-13-7-11(8-14(24-2)16(13)25-3)9-15(22)19-17-20-21-18(28-17)27-10-12-5-4-6-26-12/h4-8H,9-10H2,1-3H3,(H,19,20,22)
InChIKeyJGCUGUOSUIMLKZ-UHFFFAOYSA-N
XLogP4.10
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide 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

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26184271
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40833756
3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55455829
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664714
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40827646
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 43814601
2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 75855263

Frequently Asked Questions

What is the IUPAC name of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 55382470) is N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)Nc2nnc(SCc3cccs3)s2)cc(OC)c1OC.
What is the InChIKey of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is JGCUGUOSUIMLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S3/c1-23-13-7-11(8-14(24-2)16(13)25-3)9-15(22)19-17-20-21-18(28-17)27-10-12-5-4-6-26-12/h4-8H,9-10H2,1-3H3,(H,19,20,22).
What are the key properties of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 55382470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).