tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C25H29ClN6O5S — CID 167102962

About tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 167102962) has the molecular formula C25H29ClN6O5S and a molecular weight of 561.06 g/mol. Its IUPAC name is tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 167102962
• Molecular Formula: C25H29ClN6O5S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.16
• IUPAC Name: tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)OC(C)(C)C)C2)s1
• InChI: InChI=1S/C25H29ClN6O5S/c1-14-8-16(17-9-20(26)28-11-19(17)35-5)18(10-27-14)21(33)29-22-30-31-23(38-22)36-13-15-6-7-32(12-15)24(34)37-25(2,3)4/h8-11,15H,6-7,12-13H2,1-5H3,(H,29,30,33)
• InChIKey: ZSSVRSYECDUOKE-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 128.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	4.85
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 tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 167102962) is tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)OC(C)(C)C)C2)s1.

What is the InChIKey of tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is ZSSVRSYECDUOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O5S/c1-14-8-16(17-9-20(26)28-11-19(17)35-5)18(10-27-14)21(33)29-22-30-31-23(38-22)36-13-15-6-7-32(12-15)24(34)37-25(2,3)4/h8-11,15H,6-7,12-13H2,1-5H3,(H,29,30,33).

What are the key properties of tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 561.06 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167102962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).