2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide

C18H22IN5O3 — CID 55867409

About 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide

2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide (PubChem CID 55867409) has the molecular formula C18H22IN5O3 and a molecular weight of 483.31 g/mol. Its IUPAC name is 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide
• PubChem CID: 55867409
• Molecular Formula: C18H22IN5O3
• Molecular Weight: 483.31 g/mol
• Exact Mass: 483.08
• IUPAC Name: 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide
• SMILES: O=C(CNC(=O)c1ccccc1I)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C18H22IN5O3/c19-14-7-2-1-6-13(14)17(26)21-12-16(25)20-9-5-11-24-18(27)23-10-4-3-8-15(23)22-24/h1-2,6-7H,3-5,8-12H2,(H,20,25)(H,21,26)
• InChIKey: ZLMWFJCMZNGNAB-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.31
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide (CID 55867409) is 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide.

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

The canonical SMILES for 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide is O=C(CNC(=O)c1ccccc1I)NCCCn1nc2n(c1=O)CCCC2.

What is the InChIKey of 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide?

The InChIKey is ZLMWFJCMZNGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN5O3/c19-14-7-2-1-6-13(14)17(26)21-12-16(25)20-9-5-11-24-18(27)23-10-4-3-8-15(23)22-24/h1-2,6-7H,3-5,8-12H2,(H,20,25)(H,21,26).

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

2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide has a molecular weight of 483.31 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide is sourced from PubChem (CID 55867409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).