2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C16H22N6O4S2 — CID 144641051

About 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 144641051) has the molecular formula C16H22N6O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 144641051
• Molecular Formula: C16H22N6O4S2
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.11
• IUPAC Name: 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CNc1nnc(CCCCc2nnc(NC(=O)CC3OC(C)(C)OC3=O)s2)s1
• InChI: InChI=1S/C16H22N6O4S2/c1-16(2)25-9(13(24)26-16)8-10(23)18-15-22-20-12(28-15)7-5-4-6-11-19-21-14(17-3)27-11/h9H,4-8H2,1-3H3,(H,17,21)(H,18,22,23)
• InChIKey: SPGSCYWKIBQLKZ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 144641051) is 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is CNc1nnc(CCCCc2nnc(NC(=O)CC3OC(C)(C)OC3=O)s2)s1.

What is the InChIKey of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is SPGSCYWKIBQLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4S2/c1-16(2)25-9(13(24)26-16)8-10(23)18-15-22-20-12(28-15)7-5-4-6-11-19-21-14(17-3)27-11/h9H,4-8H2,1-3H3,(H,17,21)(H,18,22,23).

What are the key properties of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 144641051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).