2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

C22H22IN7O2S — CID 71056933

About 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 71056933) has the molecular formula C22H22IN7O2S and a molecular weight of 575.44 g/mol. Its IUPAC name is 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 71056933
• Molecular Formula: C22H22IN7O2S
• Molecular Weight: 575.44 g/mol
• Exact Mass: 575.06
• IUPAC Name: 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-n2cnn(CCNc3ccc(I)cc3)c2=O)sc1C(=O)N(C)Cc1cccnc1
• InChI: InChI=1S/C22H22IN7O2S/c1-15-19(20(31)28(2)13-16-4-3-9-24-12-16)33-21(27-15)29-14-26-30(22(29)32)11-10-25-18-7-5-17(23)6-8-18/h3-9,12,14,25H,10-11,13H2,1-2H3
• InChIKey: BGMBDSFTNHXIPK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (CID 71056933) is 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(-n2cnn(CCNc3ccc(I)cc3)c2=O)sc1C(=O)N(C)Cc1cccnc1.

What is the InChIKey of 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is BGMBDSFTNHXIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN7O2S/c1-15-19(20(31)28(2)13-16-4-3-9-24-12-16)33-21(27-15)29-14-26-30(22(29)32)11-10-25-18-7-5-17(23)6-8-18/h3-9,12,14,25H,10-11,13H2,1-2H3.

What are the key properties of 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 575.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-iodoanilino)ethyl]-5-oxo-1,2,4-triazol-4-yl]-N,4-dimethyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71056933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).