4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol

C29H40ClN5O3S — CID 163391347

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol (PubChem CID 163391347) has the molecular formula C29H40ClN5O3S and a molecular weight of 574.19 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol
• PubChem CID: 163391347
• Molecular Formula: C29H40ClN5O3S
• Molecular Weight: 574.19 g/mol
• Exact Mass: 573.25
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol
• SMILES: CC.CCCC12CCC(O)(CC1)CC2.COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C16H14ClN5O2S.C11H20O.C2H6/c1-8-4-10(11-5-14(17)19-7-13(11)24-3)12(6-18-8)15(23)20-16-22-21-9(2)25-16;1-2-3-10-4-7-11(12,8-5-10)9-6-10;1-2/h4-7H,1-3H3,(H,20,22,23);12H,2-9H2,1H3;1-2H3
• InChIKey: KQIGTPRXQZKQMK-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 110.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.19
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol (CID 163391347) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol is CC.CCCC12CCC(O)(CC1)CC2.COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(C)s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol?

The InChIKey is KQIGTPRXQZKQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2S.C11H20O.C2H6/c1-8-4-10(11-5-14(17)19-7-13(11)24-3)12(6-18-8)15(23)20-16-22-21-9(2)25-16;1-2-3-10-4-7-11(12,8-5-10)9-6-10;1-2/h4-7H,1-3H3,(H,20,22,23);12H,2-9H2,1H3;1-2H3.

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol?

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol has a molecular weight of 574.19 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide;ethane;4-propylbicyclo[2.2.2]octan-1-ol is sourced from PubChem (CID 163391347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).