tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C26H27Cl2F2N5O4S — CID 170755927

IUPACtert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1nc(C)c(C(=O)N2CC(c3nnc(C(F)(F)c4ccc(Cl)c(Cl)c4)o3)C3(CN(C(=O)OC(C)(C)C)C3)C2)s1
InChIInChI=1S/C26H27Cl2F2N5O4S/c1-13-19(40-14(2)31-13)21(36)34-9-16(25(10-34)11-35(12-25)23(37)39-24(3,4)5)20-32-33-22(38-20)26(29,30)15-6-7-17(27)18(28)8-15/h6-8,16H,9-12H2,1-5H3
InChIKeyLUARPNKWZHDMJJ-UHFFFAOYSA-N
MW614.50 g/mol
LogP6.07
Rot. Bonds4

About tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170755927) has the molecular formula C26H27Cl2F2N5O4S and a molecular weight of 614.50 g/mol. Its IUPAC name is tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID170755927
Molecular FormulaC26H27Cl2F2N5O4S
Molecular Weight614.50 g/mol
Exact Mass613.11
IUPAC Nametert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1nc(C)c(C(=O)N2CC(c3nnc(C(F)(F)c4ccc(Cl)c(Cl)c4)o3)C3(CN(C(=O)OC(C)(C)C)C3)C2)s1
InChIInChI=1S/C26H27Cl2F2N5O4S/c1-13-19(40-14(2)31-13)21(36)34-9-16(25(10-34)11-35(12-25)23(37)39-24(3,4)5)20-32-33-22(38-20)26(29,30)15-6-7-17(27)18(28)8-15/h6-8,16H,9-12H2,1-5H3
InChIKeyLUARPNKWZHDMJJ-UHFFFAOYSA-N
XLogP6.07
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.50
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170755927) is tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1nc(C)c(C(=O)N2CC(c3nnc(C(F)(F)c4ccc(Cl)c(Cl)c4)o3)C3(CN(C(=O)OC(C)(C)C)C3)C2)s1.
What is the InChIKey of tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is LUARPNKWZHDMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F2N5O4S/c1-13-19(40-14(2)31-13)21(36)34-9-16(25(10-34)11-35(12-25)23(37)39-24(3,4)5)20-32-33-22(38-20)26(29,30)15-6-7-17(27)18(28)8-15/h6-8,16H,9-12H2,1-5H3.
What are the key properties of tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 614.50 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170755927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).