N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

C18H13N5O4S3 — CID 46390592

About N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 46390592) has the molecular formula C18H13N5O4S3 and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
• PubChem CID: 46390592
• Molecular Formula: C18H13N5O4S3
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.01
• IUPAC Name: N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
• SMILES: O=C(Cc1cccs1)Nc1nnc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)s1
• InChI: InChI=1S/C18H13N5O4S3/c24-14(7-11-2-1-5-28-11)19-17-22-23-18(30-17)29-8-15-20-21-16(27-15)10-3-4-12-13(6-10)26-9-25-12/h1-6H,7-9H2,(H,19,22,24)
• InChIKey: ZMBOHTHCWRRUSS-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 112.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 46390592) is N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nnc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)s1.

What is the InChIKey of N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?

The InChIKey is ZMBOHTHCWRRUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S3/c24-14(7-11-2-1-5-28-11)19-17-22-23-18(30-17)29-8-15-20-21-16(27-15)10-3-4-12-13(6-10)26-9-25-12/h1-6H,7-9H2,(H,19,22,24).

What are the key properties of N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?

N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 459.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 46390592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).