4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C21H20ClN5O5S — CID 167246087

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

4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 167246087) has the molecular formula C21H20ClN5O5S and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 167246087
• Molecular Formula: C21H20ClN5O5S
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.09
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(OC2CC2)ncc1C(=O)Nc1nnc(OC2CCOC2)s1
• InChI: InChI=1S/C21H20ClN5O5S/c1-29-16-9-23-17(22)6-14(16)13-7-18(31-11-2-3-11)24-8-15(13)19(28)25-20-26-27-21(33-20)32-12-4-5-30-10-12/h6-9,11-12H,2-5,10H2,1H3,(H,25,26,28)
• InChIKey: SDEGOHRADJRLTM-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 167246087) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(OC2CC2)ncc1C(=O)Nc1nnc(OC2CCOC2)s1.

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

The InChIKey is SDEGOHRADJRLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O5S/c1-29-16-9-23-17(22)6-14(16)13-7-18(31-11-2-3-11)24-8-15(13)19(28)25-20-26-27-21(33-20)32-12-4-5-30-10-12/h6-9,11-12H,2-5,10H2,1H3,(H,25,26,28).

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

4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 489.94 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-cyclopropyloxy-N-[5-(oxolan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167246087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).