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

C24H29F2N7OS2 — CID 154653928

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

2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653928) has the molecular formula C24H29F2N7OS2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

• Compound Name: 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone
• PubChem CID: 154653928
• Molecular Formula: C24H29F2N7OS2
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone
• SMILES: C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)CNC4)cc2s1
• InChI: InChI=1S/C24H29F2N7OS2/c1-15(9-28-22-29-11-17(12-30-22)35-21(25)26)10-31-23-32-18-3-2-16(8-19(18)36-23)20(34)33-6-4-24(5-7-33)13-27-14-24/h2-3,8,11-12,15,21,27H,4-7,9-10,13-14H2,1H3,(H,31,32)(H,28,29,30)/t15-/m0/s1
• InChIKey: WHOUKUSNCGOIAK-HNNXBMFYSA-N
• XLogP: 4.39
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653928) is 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone.

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

The canonical SMILES for 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone is C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)CNC4)cc2s1.

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

The InChIKey is WHOUKUSNCGOIAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29F2N7OS2/c1-15(9-28-22-29-11-17(12-30-22)35-21(25)26)10-31-23-32-18-3-2-16(8-19(18)36-23)20(34)33-6-4-24(5-7-33)13-27-14-24/h2-3,8,11-12,15,21,27H,4-7,9-10,13-14H2,1H3,(H,31,32)(H,28,29,30)/t15-/m0/s1.

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

2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 533.67 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).