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

C21H22N6O3S3 — CID 25036410

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

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25036410) has the molecular formula C21H22N6O3S3 and a molecular weight of 502.65 g/mol. Its IUPAC name is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25036410
• Molecular Formula: C21H22N6O3S3
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.09
• IUPAC Name: 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nc(C)c(C)c(C)c3C#N)cc2)s1
• InChI: InChI=1S/C21H22N6O3S3/c1-11-12(2)18(10-22)20(23-13(11)3)31-14(4)19(28)24-16-6-8-17(9-7-16)33(29,30)27-21-26-25-15(5)32-21/h6-9,14H,1-5H3,(H,24,28)(H,26,27)
• InChIKey: CKBFGQMMWWASGN-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (CID 25036410) is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nc(C)c(C)c(C)c3C#N)cc2)s1.

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

The InChIKey is CKBFGQMMWWASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S3/c1-11-12(2)18(10-22)20(23-13(11)3)31-14(4)19(28)24-16-6-8-17(9-7-16)33(29,30)27-21-26-25-15(5)32-21/h6-9,14H,1-5H3,(H,24,28)(H,26,27).

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

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 502.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25036410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).