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

C24H28F2N6O2S2 — CID 154653959

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

[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 154653959) has the molecular formula C24H28F2N6O2S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

• Compound Name: [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
• PubChem CID: 154653959
• Molecular Formula: C24H28F2N6O2S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.17
• IUPAC Name: [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
• SMILES: C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)COC4)cc2s1
• InChI: InChI=1S/C24H28F2N6O2S2/c1-15(9-27-22-28-11-17(12-29-22)35-21(25)26)10-30-23-31-18-3-2-16(8-19(18)36-23)20(33)32-6-4-24(5-7-32)13-34-14-24/h2-3,8,11-12,15,21H,4-7,9-10,13-14H2,1H3,(H,30,31)(H,27,28,29)/t15-/m0/s1
• InChIKey: FCKYGMAVDVCXGO-HNNXBMFYSA-N
• XLogP: 4.81
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 154653959) is [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

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

The canonical SMILES for [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)COC4)cc2s1.

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

The InChIKey is FCKYGMAVDVCXGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28F2N6O2S2/c1-15(9-27-22-28-11-17(12-29-22)35-21(25)26)10-30-23-31-18-3-2-16(8-19(18)36-23)20(33)32-6-4-24(5-7-32)13-34-14-24/h2-3,8,11-12,15,21H,4-7,9-10,13-14H2,1H3,(H,30,31)(H,27,28,29)/t15-/m0/s1.

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

[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 534.66 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 154653959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).