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

C20H20ClN5O4S — CID 167246349

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

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-3-methyloxolan-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 167246349) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-3-methyloxolan-3-yl]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-[(3R)-3-methyloxolan-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 167246349
• Molecular Formula: C20H20ClN5O4S
• Molecular Weight: 461.93 g/mol
• Exact Mass: 461.09
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-3-methyloxolan-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@]2(C)CCOC2)s1
• InChI: InChI=1S/C20H20ClN5O4S/c1-11-6-12(13-7-16(21)23-9-15(13)28-3)14(8-22-11)17(27)24-18-25-26-19(31-18)30-20(2)4-5-29-10-20/h6-9H,4-5,10H2,1-3H3,(H,24,25,27)/t20-/m1/s1
• InChIKey: IAHDMEANGJBWSR-HXUWFJFHSA-N
• XLogP: 3.78
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.93
LogP ≤ 5	3.78
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-[(3R)-3-methyloxolan-3-yl]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-[(3R)-3-methyloxolan-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 167246349) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-3-methyloxolan-3-yl]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-[(3R)-3-methyloxolan-3-yl]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-[(3R)-3-methyloxolan-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@]2(C)CCOC2)s1.

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

The InChIKey is IAHDMEANGJBWSR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c1-11-6-12(13-7-16(21)23-9-15(13)28-3)14(8-22-11)17(27)24-18-25-26-19(31-18)30-20(2)4-5-29-10-20/h6-9H,4-5,10H2,1-3H3,(H,24,25,27)/t20-/m1/s1.

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

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-3-methyloxolan-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 3.78, 6 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-[(3R)-3-methyloxolan-3-yl]oxy-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167246349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).