tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H32Cl2FN5O4S — CID 145226085

About tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 145226085) has the molecular formula C27H32Cl2FN5O4S and a molecular weight of 612.56 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 145226085
• Molecular Formula: C27H32Cl2FN5O4S
• Molecular Weight: 612.56 g/mol
• Exact Mass: 611.15
• IUPAC Name: tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)Nc1cc(-c2nnc(-c3cc(F)c(OCC4COC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)cc(Cl)n1
• InChI: InChI=1S/C27H32Cl2FN5O4S/c1-14(2)31-22-9-15(8-21(29)32-22)23-33-34-24(40-23)17-10-19(30)20(11-18(17)28)37-12-16-13-38-27(6,7)35(16)25(36)39-26(3,4)5/h8-11,14,16H,12-13H2,1-7H3,(H,31,32)
• InChIKey: PSBCLEDCYRHDGI-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	7.28
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 tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 145226085) is tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)Nc1cc(-c2nnc(-c3cc(F)c(OCC4COC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)cc(Cl)n1.

What is the InChIKey of tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is PSBCLEDCYRHDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN5O4S/c1-14(2)31-22-9-15(8-21(29)32-22)23-33-34-24(40-23)17-10-19(30)20(11-18(17)28)37-12-16-13-38-27(6,7)35(16)25(36)39-26(3,4)5/h8-11,14,16H,12-13H2,1-7H3,(H,31,32).

What are the key properties of tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 612.56 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-chloro-4-[5-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 145226085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).