3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C19H19N3OS2 — CID 42667066

IUPAC3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCCc2ccccc2)s1
InChIInChI=1S/C19H19N3OS2/c23-17(12-11-15-7-3-1-4-8-15)20-18-21-22-19(25-18)24-14-13-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21,23)
InChIKeyRGVBUFIGJQHRAG-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.44
Rot. Bonds8

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

3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 42667066) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID42667066
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC Name3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCCc2ccccc2)s1
InChIInChI=1S/C19H19N3OS2/c23-17(12-11-15-7-3-1-4-8-15)20-18-21-22-19(25-18)24-14-13-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21,23)
InChIKeyRGVBUFIGJQHRAG-UHFFFAOYSA-N
XLogP4.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 42805734
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 18561332
2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320539
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide
CID 18863055
N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 22580272
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17320877
2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320813

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 42667066) is 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCc1ccccc1)Nc1nnc(SCCc2ccccc2)s1.
What is the InChIKey of 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is RGVBUFIGJQHRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c23-17(12-11-15-7-3-1-4-8-15)20-18-21-22-19(25-18)24-14-13-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21,23).
What are the key properties of 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 369.52 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 42667066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).