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

C15H13N3OS3 — CID 978313

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C15H13N3OS3/c19-13(9-12-7-4-8-20-12)16-14-17-18-15(22-14)21-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17,19)
InChIKeyKJESADKHWXCONQ-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.07
Rot. Bonds6

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide (PubChem CID 978313) has the molecular formula C15H13N3OS3 and a molecular weight of 347.49 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide
PubChem CID978313
Molecular FormulaC15H13N3OS3
Molecular Weight347.49 g/mol
Exact Mass347.02
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C15H13N3OS3/c19-13(9-12-7-4-8-20-12)16-14-17-18-15(22-14)21-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17,19)
InChIKeyKJESADKHWXCONQ-UHFFFAOYSA-N
XLogP4.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide (CID 978313) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide?
The InChIKey is KJESADKHWXCONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS3/c19-13(9-12-7-4-8-20-12)16-14-17-18-15(22-14)21-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17,19).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide has a molecular weight of 347.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 978313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).