tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane

C24H31Cl2F2N3O4S — CID 170757871

About tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane

tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane (PubChem CID 170757871) has the molecular formula C24H31Cl2F2N3O4S and a molecular weight of 566.50 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane
• PubChem CID: 170757871
• Molecular Formula: C24H31Cl2F2N3O4S
• Molecular Weight: 566.50 g/mol
• Exact Mass: 565.14
• IUPAC Name: tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane
• SMILES: CC.CC(C)(C)OC(=O)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(CCS(=O)CC2)C1
• InChI: InChI=1S/C22H25Cl2F2N3O4S.C2H6/c1-20(2,3)33-19(30)29-11-14(21(12-29)6-8-34(31)9-7-21)17-27-28-18(32-17)22(25,26)13-4-5-15(23)16(24)10-13;1-2/h4-5,10,14H,6-9,11-12H2,1-3H3;1-2H3
• InChIKey: TUGLNQIVOFGSPH-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 85.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane (CID 170757871) is tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(CCS(=O)CC2)C1.

What is the InChIKey of tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane?

The InChIKey is TUGLNQIVOFGSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2F2N3O4S.C2H6/c1-20(2,3)33-19(30)29-11-14(21(12-29)6-8-34(31)9-7-21)17-27-28-18(32-17)22(25,26)13-4-5-15(23)16(24)10-13;1-2/h4-5,10,14H,6-9,11-12H2,1-3H3;1-2H3.

What are the key properties of tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane?

tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane has a molecular weight of 566.50 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxo-8λ4-thia-2-azaspiro[4.5]decane-2-carboxylate;ethane is sourced from PubChem (CID 170757871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).