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

C23H26N6O3S3 — CID 25036432

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

2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide (PubChem CID 25036432) has the molecular formula C23H26N6O3S3 and a molecular weight of 530.70 g/mol. Its IUPAC name is 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide
• PubChem CID: 25036432
• Molecular Formula: C23H26N6O3S3
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.12
• IUPAC Name: 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide
• SMILES: CCC(Sc1nc(CC(C)C)ccc1C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
• InChI: InChI=1S/C23H26N6O3S3/c1-5-20(34-22-16(13-24)6-7-18(26-22)12-14(2)3)21(30)25-17-8-10-19(11-9-17)35(31,32)29-23-28-27-15(4)33-23/h6-11,14,20H,5,12H2,1-4H3,(H,25,30)(H,28,29)
• InChIKey: ZOBAWCZCJWCIMP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide (CID 25036432) is 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide.

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

The canonical SMILES for 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide is CCC(Sc1nc(CC(C)C)ccc1C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1.

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

The InChIKey is ZOBAWCZCJWCIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S3/c1-5-20(34-22-16(13-24)6-7-18(26-22)12-14(2)3)21(30)25-17-8-10-19(11-9-17)35(31,32)29-23-28-27-15(4)33-23/h6-11,14,20H,5,12H2,1-4H3,(H,25,30)(H,28,29).

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

2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 530.70 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 25036432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).