4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile

C23H26F3N7OS — CID 172575278

About 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile

4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 172575278) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 172575278
• Molecular Formula: C23H26F3N7OS
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.19
• IUPAC Name: 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1c(N2CC(N3CCNCC3)C2)cc(N2CCC3(CC2)OCc2ncsc23)nc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N7OS/c24-23(25,26)20-16(10-27)18(33-11-15(12-33)31-7-3-28-4-8-31)9-19(30-20)32-5-1-22(2-6-32)21-17(13-34-22)29-14-35-21/h9,14-15,28H,1-8,11-13H2
• InChIKey: JJARPTBDRDIZJI-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile (CID 172575278) is 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(N2CC(N3CCNCC3)C2)cc(N2CCC3(CC2)OCc2ncsc23)nc1C(F)(F)F.

What is the InChIKey of 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is JJARPTBDRDIZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c24-23(25,26)20-16(10-27)18(33-11-15(12-33)31-7-3-28-4-8-31)9-19(30-20)32-5-1-22(2-6-32)21-17(13-34-22)29-14-35-21/h9,14-15,28H,1-8,11-13H2.

What are the key properties of 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile?

4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 505.57 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 172575278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).