5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide

C22H16ClN7O4S — CID 172610321

About 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide

5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide (PubChem CID 172610321) has the molecular formula C22H16ClN7O4S and a molecular weight of 509.94 g/mol. Its IUPAC name is 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide.

Molecular Properties

• Compound Name: 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide
• PubChem CID: 172610321
• Molecular Formula: C22H16ClN7O4S
• Molecular Weight: 509.94 g/mol
• Exact Mass: 509.07
• IUPAC Name: 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cn(C)c(=O)cc1C(=O)Nc1nnc(OCc2ccc(C#N)cn2)s1
• InChI: InChI=1S/C22H16ClN7O4S/c1-30-10-16(14-5-18(23)26-9-17(14)33-2)15(6-19(30)31)20(32)27-21-28-29-22(35-21)34-11-13-4-3-12(7-24)8-25-13/h3-6,8-10H,11H2,1-2H3,(H,27,28,32)
• InChIKey: XOAATCIMSGXCNI-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 144.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.94
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide?

The IUPAC name of 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide (CID 172610321) is 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide.

What is the SMILES notation for 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide?

The canonical SMILES for 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide is COc1cnc(Cl)cc1-c1cn(C)c(=O)cc1C(=O)Nc1nnc(OCc2ccc(C#N)cn2)s1.

What is the InChIKey of 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide?

The InChIKey is XOAATCIMSGXCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O4S/c1-30-10-16(14-5-18(23)26-9-17(14)33-2)15(6-19(30)31)20(32)27-21-28-29-22(35-21)34-11-13-4-3-12(7-24)8-25-13/h3-6,8-10H,11H2,1-2H3,(H,27,28,32).

What are the key properties of 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide?

5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide has a molecular weight of 509.94 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-cyano-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 172610321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).