[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

C25H22BrCl2F2N5O3S — CID 170755871

About [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

[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 (PubChem CID 170755871) has the molecular formula C25H22BrCl2F2N5O3S and a molecular weight of 661.36 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 170755871
• Molecular Formula: C25H22BrCl2F2N5O3S
• Molecular Weight: 661.36 g/mol
• Exact Mass: 659.00
• IUPAC Name: [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
• SMILES: CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnc(Br)s3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
• InChI: InChI=1S/C25H22BrCl2F2N5O3S/c1-23(2)6-13(23)19(36)35-10-24(11-35)9-34(20(37)17-7-31-22(26)39-17)8-14(24)18-32-33-21(38-18)25(29,30)12-3-4-15(27)16(28)5-12/h3-5,7,13-14H,6,8-11H2,1-2H3/t13-,14?/m1/s1
• InChIKey: HQKXCSZUWAVWLR-KWCCSABGSA-N
• XLogP: 5.85
• TPSA: 92.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.36
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnc(Br)s3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1.

What is the InChIKey of [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?

The InChIKey is HQKXCSZUWAVWLR-KWCCSABGSA-N. The full InChI is InChI=1S/C25H22BrCl2F2N5O3S/c1-23(2)6-13(23)19(36)35-10-24(11-35)9-34(20(37)17-7-31-22(26)39-17)8-14(24)18-32-33-21(38-18)25(29,30)12-3-4-15(27)16(28)5-12/h3-5,7,13-14H,6,8-11H2,1-2H3/t13-,14?/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 661.36 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 170755871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).