[5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone

C24H18Cl2F3N7O2S — CID 170756005

IUPAC[5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CC(c2nnc(Cc3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H18Cl2F3N7O2S/c25-16-2-1-13(3-17(16)26)4-19-33-34-20(38-19)15-8-35(21(37)18-7-30-12-39-18)9-23(15)10-36(11-23)22-31-5-14(6-32-22)24(27,28)29/h1-3,5-7,12,15H,4,8-11H2
InChIKeyLLRUZWQZHYKZOQ-UHFFFAOYSA-N
MW596.42 g/mol
LogP4.98
Rot. Bonds5

About [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone

[5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 170756005) has the molecular formula C24H18Cl2F3N7O2S and a molecular weight of 596.42 g/mol. Its IUPAC name is [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID170756005
Molecular FormulaC24H18Cl2F3N7O2S
Molecular Weight596.42 g/mol
Exact Mass595.06
IUPAC Name[5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CC(c2nnc(Cc3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H18Cl2F3N7O2S/c25-16-2-1-13(3-17(16)26)4-19-33-34-20(38-19)15-8-35(21(37)18-7-30-12-39-18)9-23(15)10-36(11-23)22-31-5-14(6-32-22)24(27,28)29/h1-3,5-7,12,15H,4,8-11H2
InChIKeyLLRUZWQZHYKZOQ-UHFFFAOYSA-N
XLogP4.98
TPSA101.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone (CID 170756005) is [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone is O=C(c1cncs1)N1CC(c2nnc(Cc3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(c1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is LLRUZWQZHYKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N7O2S/c25-16-2-1-13(3-17(16)26)4-19-33-34-20(38-19)15-8-35(21(37)18-7-30-12-39-18)9-23(15)10-36(11-23)22-31-5-14(6-32-22)24(27,28)29/h1-3,5-7,12,15H,4,8-11H2.
What are the key properties of [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone?
[5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 596.42 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 170756005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).