N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

C22H24FN7O2S2 — CID 156569686

About N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 156569686) has the molecular formula C22H24FN7O2S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 156569686
• Molecular Formula: C22H24FN7O2S2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
• SMILES: CCN1CCN(CCNc2nccc(-c3c(C4=CC=C(F)CC=C4)nc4sccn34)n2)S1(=O)=O
• InChI: InChI=1S/C22H24FN7O2S2/c1-2-28-12-13-29(34(28,31)32)11-10-25-21-24-9-8-18(26-21)20-19(27-22-30(20)14-15-33-22)16-4-3-5-17(23)7-6-16/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,24,25,26)
• InChIKey: KLBJAMHJQRAGCY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 156569686) is N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is CCN1CCN(CCNc2nccc(-c3c(C4=CC=C(F)CC=C4)nc4sccn34)n2)S1(=O)=O.

What is the InChIKey of N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is KLBJAMHJQRAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S2/c1-2-28-12-13-29(34(28,31)32)11-10-25-21-24-9-8-18(26-21)20-19(27-22-30(20)14-15-33-22)16-4-3-5-17(23)7-6-16/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,24,25,26).

What are the key properties of N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 501.61 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(4-fluorocyclohepta-1,3,6-trien-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 156569686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).