N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide

C26H26N6OS — CID 108808466

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide (PubChem CID 108808466) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
• PubChem CID: 108808466
• Molecular Formula: C26H26N6OS
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
• SMILES: Cc1nc(Nc2cccc(C(=O)Nc3nnc(C4CCCCC4)s3)c2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C26H26N6OS/c1-17-27-22(18-9-4-2-5-10-18)16-23(28-17)29-21-14-8-13-20(15-21)24(33)30-26-32-31-25(34-26)19-11-6-3-7-12-19/h2,4-5,8-10,13-16,19H,3,6-7,11-12H2,1H3,(H,27,28,29)(H,30,32,33)
• InChIKey: DGMFDBZRRFOAQG-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?

The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide (CID 108808466) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?

The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide is Cc1nc(Nc2cccc(C(=O)Nc3nnc(C4CCCCC4)s3)c2)cc(-c2ccccc2)n1.

What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?

The InChIKey is DGMFDBZRRFOAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-17-27-22(18-9-4-2-5-10-18)16-23(28-17)29-21-14-8-13-20(15-21)24(33)30-26-32-31-25(34-26)19-11-6-3-7-12-19/h2,4-5,8-10,13-16,19H,3,6-7,11-12H2,1H3,(H,27,28,29)(H,30,32,33).

What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide has a molecular weight of 470.60 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 108808466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).