3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C20H16N6OS2 — CID 78818426

IUPAC3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)CCn3cnc4ccccc43)s2)cc1
InChIInChI=1S/C20H16N6OS2/c21-11-14-5-7-15(8-6-14)12-28-20-25-24-19(29-20)23-18(27)9-10-26-13-22-16-3-1-2-4-17(16)26/h1-8,13H,9-10,12H2,(H,23,24,27)
InChIKeyVKAOXXVMYZAEQC-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.08
Rot. Bonds7

About 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 78818426) has the molecular formula C20H16N6OS2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID78818426
Molecular FormulaC20H16N6OS2
Molecular Weight420.52 g/mol
Exact Mass420.08
IUPAC Name3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)CCn3cnc4ccccc43)s2)cc1
InChIInChI=1S/C20H16N6OS2/c21-11-14-5-7-15(8-6-14)12-28-20-25-24-19(29-20)23-18(27)9-10-26-13-22-16-3-1-2-4-17(16)26/h1-8,13H,9-10,12H2,(H,23,24,27)
InChIKeyVKAOXXVMYZAEQC-UHFFFAOYSA-N
XLogP4.08
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 29298321
3-(2-chlorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 29456625
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55338149
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753
3-(benzimidazol-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 86909345
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 112766939
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
CID 112766918
2-(2-chloro-6-fluorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2458256
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylquinoline-4-carboxamide
CID 2570768
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 78818426) is 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is N#Cc1ccc(CSc2nnc(NC(=O)CCn3cnc4ccccc43)s2)cc1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is VKAOXXVMYZAEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS2/c21-11-14-5-7-15(8-6-14)12-28-20-25-24-19(29-20)23-18(27)9-10-26-13-22-16-3-1-2-4-17(16)26/h1-8,13H,9-10,12H2,(H,23,24,27).
What are the key properties of 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 420.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 78818426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).