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

C16H13N3OS2 — CID 801223

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C16H13N3OS2/c20-14(13-9-5-2-6-10-13)17-15-18-19-16(22-15)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,18,20)
InChIKeyPVUYLUYGUIIBEU-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.08
Rot. Bonds5

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 801223) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID801223
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C16H13N3OS2/c20-14(13-9-5-2-6-10-13)17-15-18-19-16(22-15)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,18,20)
InChIKeyPVUYLUYGUIIBEU-UHFFFAOYSA-N
XLogP4.08
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 801223) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is PVUYLUYGUIIBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c20-14(13-9-5-2-6-10-13)17-15-18-19-16(22-15)21-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,18,20).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 327.43 g/mol, XLogP of 4.08, 5 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)benzamide is sourced from PubChem (CID 801223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).