(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

C20H17N7OS2 — CID 125117590

About (2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 125117590) has the molecular formula C20H17N7OS2 and a molecular weight of 435.54 g/mol. Its IUPAC name is (2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 125117590
• Molecular Formula: C20H17N7OS2
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.09
• IUPAC Name: (2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: CC[C@@H](Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N)C(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C20H17N7OS2/c1-3-15(18(28)25-20-27-26-11(2)29-20)30-19-14(10-22)16(12-7-5-4-6-8-12)13(9-21)17(23)24-19/h4-8,15H,3H2,1-2H3,(H2,23,24)(H,25,27,28)/t15-/m1/s1
• InChIKey: IDKONLJHGAOEHW-OAHLLOKOSA-N
• XLogP: 3.74
• TPSA: 141.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 125117590) is (2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

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

The canonical SMILES for (2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CC[C@@H](Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N)C(=O)Nc1nnc(C)s1.

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

The InChIKey is IDKONLJHGAOEHW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17N7OS2/c1-3-15(18(28)25-20-27-26-11(2)29-20)30-19-14(10-22)16(12-7-5-4-6-8-12)13(9-21)17(23)24-19/h4-8,15H,3H2,1-2H3,(H2,23,24)(H,25,27,28)/t15-/m1/s1.

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

(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 435.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 125117590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).