3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C24H23N5O3S — CID 55542529

About 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 55542529) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
• PubChem CID: 55542529
• Molecular Formula: C24H23N5O3S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.15
• IUPAC Name: 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(CN2C(=O)CSC2=O)c1
• InChI: InChI=1S/C24H23N5O3S/c30-21-15-33-24(32)29(21)14-16-6-4-8-18(12-16)23(31)25-19-9-5-7-17(13-19)22-27-26-20-10-2-1-3-11-28(20)22/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,31)
• InChIKey: BIYUTQOBNAZGOJ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 55542529) is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

What is the SMILES notation for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The canonical SMILES for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(CN2C(=O)CSC2=O)c1.

What is the InChIKey of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

The InChIKey is BIYUTQOBNAZGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c30-21-15-33-24(32)29(21)14-16-6-4-8-18(12-16)23(31)25-19-9-5-7-17(13-19)22-27-26-20-10-2-1-3-11-28(20)22/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,31).

What are the key properties of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 461.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 55542529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).