4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C21H16Cl2N6O3S — CID 163391454

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 163391454) has the molecular formula C21H16Cl2N6O3S and a molecular weight of 503.37 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 163391454
• Molecular Formula: C21H16Cl2N6O3S
• Molecular Weight: 503.37 g/mol
• Exact Mass: 502.04
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1
• InChI: InChI=1S/C21H16Cl2N6O3S/c1-11-5-14(15-6-18(23)26-9-17(15)31-2)16(8-24-11)19(30)27-20-28-29-21(33-20)32-10-13-4-3-12(22)7-25-13/h3-9H,10H2,1-2H3,(H,27,28,30)
• InChIKey: WOZPFDGNXHSYPP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 112.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.37
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 163391454) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is WOZPFDGNXHSYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O3S/c1-11-5-14(15-6-18(23)26-9-17(15)31-2)16(8-24-11)19(30)27-20-28-29-21(33-20)32-10-13-4-3-12(22)7-25-13/h3-9H,10H2,1-2H3,(H,27,28,30).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 503.37 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 163391454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).