1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one

C23H21Cl2F2N5O4S — CID 170755813

IUPAC1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C23H21Cl2F2N5O4S/c1-21(2,35)20(34)32-9-22(10-32)8-31(18(33)16-6-28-11-37-16)7-13(22)17-29-30-19(36-17)23(26,27)12-3-4-14(24)15(25)5-12/h3-6,11,13,35H,7-10H2,1-2H3
InChIKeyOZQIGFZVFUBDSF-UHFFFAOYSA-N
MW572.42 g/mol
LogP3.81
Rot. Bonds5

About 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one

1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 170755813) has the molecular formula C23H21Cl2F2N5O4S and a molecular weight of 572.42 g/mol. Its IUPAC name is 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID170755813
Molecular FormulaC23H21Cl2F2N5O4S
Molecular Weight572.42 g/mol
Exact Mass571.07
IUPAC Name1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C23H21Cl2F2N5O4S/c1-21(2,35)20(34)32-9-22(10-32)8-31(18(33)16-6-28-11-37-16)7-13(22)17-29-30-19(36-17)23(26,27)12-3-4-14(24)15(25)5-12/h3-6,11,13,35H,7-10H2,1-2H3
InChIKeyOZQIGFZVFUBDSF-UHFFFAOYSA-N
XLogP3.81
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

[8-[5-[(3,4-Dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,6-diazaspiro[3.4]octan-6-yl]-(1,3-thiazol-5-yl)methanone
CID 170755757
[2-(Azetidine-1-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
CID 170755764
[5-[5-[(4-Chloro-3-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
CID 170755798
3-[5-[5-[(3,4-Dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazol-5-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 170755836
[5-[5-[(4-chlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170755848
[5-[5-[(3,4-Dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(oxolan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-5-yl)methanone
CID 170755863
[7-(2-bromo-1,3-thiazole-5-carbonyl)-5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170755871
tert-butyl (2R)-2-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbonyl]pyrrolidine-1-carboxylate
CID 170755882
[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170755913
1-[5-[5-[(3,4-Dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-3-methylbut-2-en-1-one
CID 170755919
[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 170755920
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one (CID 170755813) is 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1.
What is the InChIKey of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is OZQIGFZVFUBDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F2N5O4S/c1-21(2,35)20(34)32-9-22(10-32)8-31(18(33)16-6-28-11-37-16)7-13(22)17-29-30-19(36-17)23(26,27)12-3-4-14(24)15(25)5-12/h3-6,11,13,35H,7-10H2,1-2H3.
What are the key properties of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one?
1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 572.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 170755813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).