chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide

C21H24ClF3N8O2S — CID 168885817

About chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide

chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 168885817) has the molecular formula C21H24ClF3N8O2S and a molecular weight of 544.99 g/mol. Its IUPAC name is chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 168885817
• Molecular Formula: C21H24ClF3N8O2S
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.14
• IUPAC Name: chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
• SMILES: CCl.[H]/N=C/N=C(\N)c1cc2c(cn1)nc(COC(F)(F)F)n2C1CCCC(NC(=O)c2nccs2)C1
• InChI: InChI=1S/C20H21F3N8O2S.CH3Cl/c21-20(22,23)33-9-16-30-14-8-27-13(17(25)28-10-24)7-15(14)31(16)12-3-1-2-11(6-12)29-18(32)19-26-4-5-34-19;1-2/h4-5,7-8,10-12H,1-3,6,9H2,(H,29,32)(H3,24,25,28);1H3
• InChIKey: AWCCIEYERHRPAH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 144.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide (CID 168885817) is chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide is CCl.[H]/N=C/N=C(\N)c1cc2c(cn1)nc(COC(F)(F)F)n2C1CCCC(NC(=O)c2nccs2)C1.

What is the InChIKey of chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?

The InChIKey is AWCCIEYERHRPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O2S.CH3Cl/c21-20(22,23)33-9-16-30-14-8-27-13(17(25)28-10-24)7-15(14)31(16)12-3-1-2-11(6-12)29-18(32)19-26-4-5-34-19;1-2/h4-5,7-8,10-12H,1-3,6,9H2,(H,29,32)(H3,24,25,28);1H3.

What are the key properties of chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?

chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 544.99 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;N-[3-[6-(N'-methanimidoylcarbamimidoyl)-2-(trifluoromethoxymethyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168885817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).