4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C24H28ClN5O4S — CID 166162807

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

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 166162807) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 166162807
• Molecular Formula: C24H28ClN5O4S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.16
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• SMILES: CCCOC1CCC(Oc2nnc(NC(=O)c3cnc(C)cc3-c3cc(Cl)ncc3OC)s2)CC1
• InChI: InChI=1S/C24H28ClN5O4S/c1-4-9-33-15-5-7-16(8-6-15)34-24-30-29-23(35-24)28-22(31)19-12-26-14(2)10-17(19)18-11-21(25)27-13-20(18)32-3/h10-13,15-16H,4-9H2,1-3H3,(H,28,29,31)
• InChIKey: BEUJVWXCTJSFRB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	5.33
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)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 166162807) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is CCCOC1CCC(Oc2nnc(NC(=O)c3cnc(C)cc3-c3cc(Cl)ncc3OC)s2)CC1.

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

The InChIKey is BEUJVWXCTJSFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-4-9-33-15-5-7-16(8-6-15)34-24-30-29-23(35-24)28-22(31)19-12-26-14(2)10-17(19)18-11-21(25)27-13-20(18)32-3/h10-13,15-16H,4-9H2,1-3H3,(H,28,29,31).

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

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 5.33, 9 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)-6-methyl-N-[5-(4-propoxycyclohexyl)oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166162807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).