(3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C17H19N7O4S — CID 58314104

About (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314104) has the molecular formula C17H19N7O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314104
• Molecular Formula: C17H19N7O4S
• Molecular Weight: 417.45 g/mol
• Exact Mass: 417.12
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCS(=O)(=O)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C17H19N7O4S/c25-13-8-10(15(26)20-13)7-11-9-18-24-14(11)21-16(22-17(24)19-12-1-2-12)23-3-5-29(27,28)6-4-23/h7,9,12H,1-6,8H2,(H,19,21,22)(H,20,25,26)/b10-7+
• InChIKey: SZZZMFMDSYBCPG-JXMROGBWSA-N
• XLogP: -0.64
• TPSA: 138.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.45
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314104) is (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCS(=O)(=O)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is SZZZMFMDSYBCPG-JXMROGBWSA-N. The full InChI is InChI=1S/C17H19N7O4S/c25-13-8-10(15(26)20-13)7-11-9-18-24-14(11)21-16(22-17(24)19-12-1-2-12)23-3-5-29(27,28)6-4-23/h7,9,12H,1-6,8H2,(H,19,21,22)(H,20,25,26)/b10-7+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 417.45 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).