2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone

C26H32F2N7OS2+ — CID 163826672

About 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone

2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone (PubChem CID 163826672) has the molecular formula C26H32F2N7OS2+ and a molecular weight of 560.72 g/mol. Its IUPAC name is 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

• Compound Name: 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone
• PubChem CID: 163826672
• Molecular Formula: C26H32F2N7OS2+
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone
• SMILES: C[C@@H](CNc1ncc(SC(F)F)cn1)C[N+]1(c2nc3ccc(C(=O)N4CCC5(CC4)CNC5)cc3s2)CC1
• InChI: InChI=1S/C26H32F2N7OS2/c1-17(11-30-24-31-12-19(13-32-24)37-23(27)28)14-35(8-9-35)25-33-20-3-2-18(10-21(20)38-25)22(36)34-6-4-26(5-7-34)15-29-16-26/h2-3,10,12-13,17,23,29H,4-9,11,14-16H2,1H3,(H,30,31,32)/q+1/t17-/m0/s1
• InChIKey: LNTVZLALDYBJRX-KRWDZBQOSA-N
• XLogP: 4.30
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone?

The IUPAC name of 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone (CID 163826672) is 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone.

What is the SMILES notation for 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone?

The canonical SMILES for 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone is C[C@@H](CNc1ncc(SC(F)F)cn1)C[N+]1(c2nc3ccc(C(=O)N4CCC5(CC4)CNC5)cc3s2)CC1.

What is the InChIKey of 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone?

The InChIKey is LNTVZLALDYBJRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32F2N7OS2/c1-17(11-30-24-31-12-19(13-32-24)37-23(27)28)14-35(8-9-35)25-33-20-3-2-18(10-21(20)38-25)22(36)34-6-4-26(5-7-34)15-29-16-26/h2-3,10,12-13,17,23,29H,4-9,11,14-16H2,1H3,(H,30,31,32)/q+1/t17-/m0/s1.

What are the key properties of 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone?

2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 560.72 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-diazaspiro[3.5]nonan-7-yl-[2-[1-[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]aziridin-1-ium-1-yl]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 163826672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).