5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C26H26N6O4S2 — CID 121414932

About 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 121414932) has the molecular formula C26H26N6O4S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• PubChem CID: 121414932
• Molecular Formula: C26H26N6O4S2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.15
• IUPAC Name: 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• SMILES: CS(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccncc3)s2)cnc1OC(CN1CCCC1)c1ccccc1
• InChI: InChI=1S/C26H26N6O4S2/c1-38(34,35)22-15-20(23(33)29-26-31-30-25(37-26)19-9-11-27-12-10-19)16-28-24(22)36-21(17-32-13-5-6-14-32)18-7-3-2-4-8-18/h2-4,7-12,15-16,21H,5-6,13-14,17H2,1H3,(H,29,31,33)
• InChIKey: MFWSKGGPGPEYGS-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The IUPAC name of 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 121414932) is 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is CS(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccncc3)s2)cnc1OC(CN1CCCC1)c1ccccc1.

What is the InChIKey of 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The InChIKey is MFWSKGGPGPEYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S2/c1-38(34,35)22-15-20(23(33)29-26-31-30-25(37-26)19-9-11-27-12-10-19)16-28-24(22)36-21(17-32-13-5-6-14-32)18-7-3-2-4-8-18/h2-4,7-12,15-16,21H,5-6,13-14,17H2,1H3,(H,29,31,33).

What are the key properties of 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methylsulfonyl-6-(1-phenyl-2-pyrrolidin-1-ylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121414932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).