N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide

C19H19N3OS2 — CID 26175383

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N3OS2/c1-13(2)15-8-10-16(11-9-15)17(23)20-18-21-22-19(25-18)24-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,20,21,23)
InChIKeyZPIVVVCTMUYLRO-UHFFFAOYSA-N
MW369.52 g/mol
LogP5.21
Rot. Bonds6

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide (PubChem CID 26175383) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
PubChem CID26175383
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N3OS2/c1-13(2)15-8-10-16(11-9-15)17(23)20-18-21-22-19(25-18)24-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,20,21,23)
InChIKeyZPIVVVCTMUYLRO-UHFFFAOYSA-N
XLogP5.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 55.21
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 26175377
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100582559
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide
CID 16651015
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 18275341
cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 11922985
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33166888
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100565729
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16593022

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide (CID 26175383) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide?
The InChIKey is ZPIVVVCTMUYLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c1-13(2)15-8-10-16(11-9-15)17(23)20-18-21-22-19(25-18)24-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,20,21,23).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide has a molecular weight of 369.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide is sourced from PubChem (CID 26175383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).