3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide

C16H18N8O3S3 — CID 25044463

About 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide

3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25044463) has the molecular formula C16H18N8O3S3 and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25044463
• Molecular Formula: C16H18N8O3S3
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.07
• IUPAC Name: 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nc(N)cc(N)n3)cc2)s1
• InChI: InChI=1S/C16H18N8O3S3/c1-9-22-23-16(29-9)24-30(26,27)11-4-2-10(3-5-11)19-14(25)6-7-28-15-20-12(17)8-13(18)21-15/h2-5,8H,6-7H2,1H3,(H,19,25)(H,23,24)(H4,17,18,20,21)
• InChIKey: CUOKUCGVBAIFRJ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 178.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (CID 25044463) is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nc(N)cc(N)n3)cc2)s1.

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

The InChIKey is CUOKUCGVBAIFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O3S3/c1-9-22-23-16(29-9)24-30(26,27)11-4-2-10(3-5-11)19-14(25)6-7-28-15-20-12(17)8-13(18)21-15/h2-5,8H,6-7H2,1H3,(H,19,25)(H,23,24)(H4,17,18,20,21).

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

3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 466.57 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25044463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).