7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile

C73H23F3N6OS — CID 158917983

About 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile

7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile (PubChem CID 158917983) has the molecular formula C73H23F3N6OS and a molecular weight of 1089.09 g/mol. Its IUPAC name is 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile.

Molecular Properties

• Compound Name: 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile
• PubChem CID: 158917983
• Molecular Formula: C73H23F3N6OS
• Molecular Weight: 1089.09 g/mol
• Exact Mass: 1088.16
• IUPAC Name: 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#N.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(N4CCNCC4)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C49HN.C24H22F3N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50;1-28-20-8-7-18(15-19(20)24(25,26)27)31-21(33)23(9-2-10-23)32(22(31)34)17-5-3-16(4-6-17)30-13-11-29-12-14-30/h1H;3-8,15,29H,2,9-14H2
• InChIKey: JHLZHGKVZFTZAI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 66.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1089.09
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile?

The IUPAC name of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile (CID 158917983) is 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile.

What is the SMILES notation for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile?

The canonical SMILES for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#N.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(N4CCNCC4)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile?

The InChIKey is JHLZHGKVZFTZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49HN.C24H22F3N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50;1-28-20-8-7-18(15-19(20)24(25,26)27)31-21(33)23(9-2-10-23)32(22(31)34)17-5-3-16(4-6-17)30-13-11-29-12-14-30/h1H;3-8,15,29H,2,9-14H2.

What are the key properties of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile?

7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile has a molecular weight of 1089.09 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile is sourced from PubChem (CID 158917983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).