2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide

C20H10Cl2F3N7O2S — CID 139815633

About 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide

2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide (PubChem CID 139815633) has the molecular formula C20H10Cl2F3N7O2S and a molecular weight of 540.31 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide
• PubChem CID: 139815633
• Molecular Formula: C20H10Cl2F3N7O2S
• Molecular Weight: 540.31 g/mol
• Exact Mass: 538.99
• IUPAC Name: 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide
• SMILES: N#Cc1nc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2n1CC(=O)Nc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C20H10Cl2F3N7O2S/c21-9-3-1-4-10(22)15(9)17(34)27-11-5-2-6-12-16(11)28-13(7-26)32(12)8-14(33)29-19-31-30-18(35-19)20(23,24)25/h1-6H,8H2,(H,27,34)(H,29,31,33)
• InChIKey: CUAXZMYWVGZMSX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.31
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide?

The IUPAC name of 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide (CID 139815633) is 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide is N#Cc1nc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2n1CC(=O)Nc1nnc(C(F)(F)F)s1.

What is the InChIKey of 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide?

The InChIKey is CUAXZMYWVGZMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F3N7O2S/c21-9-3-1-4-10(22)15(9)17(34)27-11-5-2-6-12-16(11)28-13(7-26)32(12)8-14(33)29-19-31-30-18(35-19)20(23,24)25/h1-6H,8H2,(H,27,34)(H,29,31,33).

What are the key properties of 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide?

2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide has a molecular weight of 540.31 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[2-cyano-1-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzimidazol-4-yl]benzamide is sourced from PubChem (CID 139815633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).