[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

C25H24ClF2N5O3S — CID 170755848

About [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

[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 (PubChem CID 170755848) has the molecular formula C25H24ClF2N5O3S and a molecular weight of 548.02 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 170755848
• Molecular Formula: C25H24ClF2N5O3S
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.13
• IUPAC Name: [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
• SMILES: CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)cc3)o2)C1
• InChI: InChI=1S/C25H24ClF2N5O3S/c1-23(2)7-16(23)20(34)33-11-24(12-33)10-32(21(35)18-8-29-13-37-18)9-17(24)19-30-31-22(36-19)25(27,28)14-3-5-15(26)6-4-14/h3-6,8,13,16-17H,7,9-12H2,1-2H3/t16-,17?/m1/s1
• InChIKey: JHKFMZHXNBXSST-TZHYSIJRSA-N
• XLogP: 4.43
• TPSA: 92.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)cc3)o2)C1.

What is the InChIKey of [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?

The InChIKey is JHKFMZHXNBXSST-TZHYSIJRSA-N. The full InChI is InChI=1S/C25H24ClF2N5O3S/c1-23(2)7-16(23)20(34)33-11-24(12-33)10-32(21(35)18-8-29-13-37-18)9-17(24)19-30-31-22(36-19)25(27,28)14-3-5-15(26)6-4-14/h3-6,8,13,16-17H,7,9-12H2,1-2H3/t16-,17?/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 548.02 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 170755848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).