3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine

C24H24N6O3S3 — CID 66995165

About 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine

3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine (PubChem CID 66995165) has the molecular formula C24H24N6O3S3 and a molecular weight of 540.70 g/mol. Its IUPAC name is 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

• Compound Name: 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
• PubChem CID: 66995165
• Molecular Formula: C24H24N6O3S3
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.11
• IUPAC Name: 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
• SMILES: CS(=O)(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
• InChI: InChI=1S/C24H24N6O3S3/c1-36(31,32)30-13-10-17(11-14-30)22-27-24(35-29-22)28-23-20(33-18-7-3-2-4-8-18)15-19(16-26-23)34-21-9-5-6-12-25-21/h2-9,12,15-17H,10-11,13-14H2,1H3,(H,26,27,28,29)
• InChIKey: CTCWRWPQHBJTGS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?

The IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine (CID 66995165) is 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine.

What is the SMILES notation for 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?

The canonical SMILES for 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine is CS(=O)(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.

What is the InChIKey of 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?

The InChIKey is CTCWRWPQHBJTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S3/c1-36(31,32)30-13-10-17(11-14-30)22-27-24(35-29-22)28-23-20(33-18-7-3-2-4-8-18)15-19(16-26-23)34-21-9-5-6-12-25-21/h2-9,12,15-17H,10-11,13-14H2,1H3,(H,26,27,28,29).

What are the key properties of 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine?

3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 540.70 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66995165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).