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

C17H17N3OS3 — CID 55455829

IUPAC3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cccc(CCC(=O)Nc2nnc(SCc3cccs3)s2)c1
InChIInChI=1S/C17H17N3OS3/c1-12-4-2-5-13(10-12)7-8-15(21)18-16-19-20-17(24-16)23-11-14-6-3-9-22-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,19,21)
InChIKeyLKAIKCLJYXAQEZ-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.77
Rot. Bonds7

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

3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 55455829) has the molecular formula C17H17N3OS3 and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID55455829
Molecular FormulaC17H17N3OS3
Molecular Weight375.54 g/mol
Exact Mass375.05
IUPAC Name3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cccc(CCC(=O)Nc2nnc(SCc3cccs3)s2)c1
InChIInChI=1S/C17H17N3OS3/c1-12-4-2-5-13(10-12)7-8-15(21)18-16-19-20-17(24-16)23-11-14-6-3-9-22-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,19,21)
InChIKeyLKAIKCLJYXAQEZ-UHFFFAOYSA-N
XLogP4.77
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.77
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'}

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

5-[(3-methylphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 16576791
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55382470
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857
2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56545352
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
(2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 52511700

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 55455829) is 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1cccc(CCC(=O)Nc2nnc(SCc3cccs3)s2)c1.
What is the InChIKey of 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is LKAIKCLJYXAQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS3/c1-12-4-2-5-13(10-12)7-8-15(21)18-16-19-20-17(24-16)23-11-14-6-3-9-22-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,19,21).
What are the key properties of 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 375.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 55455829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).