4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide

C19H25N5O3S — CID 71905904

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide (PubChem CID 71905904) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
• PubChem CID: 71905904
• Molecular Formula: C19H25N5O3S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.17
• IUPAC Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
• SMILES: O=C(NCCCc1nnc2n1CCCC2)c1ccc(N2CCCS2(=O)=O)cc1
• InChI: InChI=1S/C19H25N5O3S/c25-19(15-7-9-16(10-8-15)24-13-4-14-28(24,26)27)20-11-3-6-18-22-21-17-5-1-2-12-23(17)18/h7-10H,1-6,11-14H2,(H,20,25)
• InChIKey: MLOAGXGDZADXJV-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?

The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide (CID 71905904) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide.

What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?

The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide is O=C(NCCCc1nnc2n1CCCC2)c1ccc(N2CCCS2(=O)=O)cc1.

What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?

The InChIKey is MLOAGXGDZADXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c25-19(15-7-9-16(10-8-15)24-13-4-14-28(24,26)27)20-11-3-6-18-22-21-17-5-1-2-12-23(17)18/h7-10H,1-6,11-14H2,(H,20,25).

What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide has a molecular weight of 403.51 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide is sourced from PubChem (CID 71905904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).