3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

C20H23N5OS2 — CID 39774014

About 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 39774014) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 39774014
• Molecular Formula: C20H23N5OS2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.13
• IUPAC Name: 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: Cc1nc(SCCC(=O)Nc2nnc(CC(C)C)s2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C20H23N5OS2/c1-13(2)11-19-24-25-20(28-19)23-17(26)9-10-27-18-12-16(21-14(3)22-18)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,23,25,26)
• InChIKey: NCPICIOZSQYJON-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 39774014) is 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.

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

The canonical SMILES for 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1nc(SCCC(=O)Nc2nnc(CC(C)C)s2)cc(-c2ccccc2)n1.

What is the InChIKey of 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is NCPICIOZSQYJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-13(2)11-19-24-25-20(28-19)23-17(26)9-10-27-18-12-16(21-14(3)22-18)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,23,25,26).

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

3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 413.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 39774014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).