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

C19H19N3OS2 — CID 100556333

IUPAC3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(-c2nnc(NC(=O)CCSCc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N3OS2/c1-14-7-9-16(10-8-14)18-21-22-19(25-18)20-17(23)11-12-24-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22,23)
InChIKeyUPBKDMHWDPQECX-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.78
Rot. Bonds7

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

3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100556333) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100556333
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC Name3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(-c2nnc(NC(=O)CCSCc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N3OS2/c1-14-7-9-16(10-8-14)18-21-22-19(25-18)20-17(23)11-12-24-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22,23)
InChIKeyUPBKDMHWDPQECX-UHFFFAOYSA-N
XLogP4.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-N-[5-(4-methylphenyl)-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

2-benzylsulfanyl-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2256349
3-(2,4-dimethylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24649218
3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 6498108
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100552715
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 12669831
3-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119325693
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 92675402
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 7295056

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 100556333) is 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccc(-c2nnc(NC(=O)CCSCc3ccccc3)s2)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is UPBKDMHWDPQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c1-14-7-9-16(10-8-14)18-21-22-19(25-18)20-17(23)11-12-24-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22,23).
What are the key properties of 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 369.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100556333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).