2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H28IN7OS — CID 110044188

About 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044188) has the molecular formula C16H28IN7OS and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110044188
• Molecular Formula: C16H28IN7OS
• Molecular Weight: 493.42 g/mol
• Exact Mass: 493.11
• IUPAC Name: 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: C=CCN/C(=N\CC(=O)N(C)C)N1CCN(c2nc(CC)ns2)CC1.I
• InChI: InChI=1S/C16H27N7OS.HI/c1-5-7-17-15(18-12-14(24)21(3)4)22-8-10-23(11-9-22)16-19-13(6-2)20-25-16;/h5H,1,6-12H2,2-4H3,(H,17,18);1H
• InChIKey: YQNCLFNBBFIYKY-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 76.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044188) is 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)N1CCN(c2nc(CC)ns2)CC1.I.

What is the InChIKey of 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is YQNCLFNBBFIYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7OS.HI/c1-5-7-17-15(18-12-14(24)21(3)4)22-8-10-23(11-9-22)16-19-13(6-2)20-25-16;/h5H,1,6-12H2,2-4H3,(H,17,18);1H.

What are the key properties of 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 493.42 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).