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

C24H22Cl2F2N6O2S — CID 170755836

About 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

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 (PubChem CID 170755836) has the molecular formula C24H22Cl2F2N6O2S and a molecular weight of 567.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170755836
• Molecular Formula: C24H22Cl2F2N6O2S
• Molecular Weight: 567.45 g/mol
• Exact Mass: 566.09
• IUPAC Name: 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
• SMILES: CC(C)(C#N)C(=O)N1CC2(CN(Cc3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
• InChI: InChI=1S/C24H22Cl2F2N6O2S/c1-22(2,9-29)21(35)34-11-23(12-34)10-33(7-15-6-30-13-37-15)8-16(23)19-31-32-20(36-19)24(27,28)14-3-4-17(25)18(26)5-14/h3-6,13,16H,7-8,10-12H2,1-2H3
• InChIKey: TXIRLEGCCAGCHQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 99.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.45
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C#N)C(=O)N1CC2(CN(Cc3cncs3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1.

What is the InChIKey of 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?

The InChIKey is TXIRLEGCCAGCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F2N6O2S/c1-22(2,9-29)21(35)34-11-23(12-34)10-33(7-15-6-30-13-37-15)8-16(23)19-31-32-20(36-19)24(27,28)14-3-4-17(25)18(26)5-14/h3-6,13,16H,7-8,10-12H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 567.45 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170755836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).