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

C26H30F5N7OS2 — CID 154653677

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

[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone (PubChem CID 154653677) has the molecular formula C26H30F5N7OS2 and a molecular weight of 615.70 g/mol. Its IUPAC name is [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[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-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone
• PubChem CID: 154653677
• Molecular Formula: C26H30F5N7OS2
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.19
• IUPAC Name: [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone
• SMILES: C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)CN(CC(F)(F)F)C4)cc2s1
• InChI: InChI=1S/C26H30F5N7OS2/c1-16(9-32-23-33-11-18(12-34-23)40-22(27)28)10-35-24-36-19-3-2-17(8-20(19)41-24)21(39)38-6-4-25(5-7-38)13-37(14-25)15-26(29,30)31/h2-3,8,11-12,16,22H,4-7,9-10,13-15H2,1H3,(H,35,36)(H,32,33,34)/t16-/m0/s1
• InChIKey: HZKXEKYAXQDEEN-INIZCTEOSA-N
• XLogP: 5.66
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	5.66
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-(2,2,2-trifluoroethyl)-2,7-diazaspiro[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-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone (CID 154653677) is [2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[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-(2,2,2-trifluoroethyl)-2,7-diazaspiro[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-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone is C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)CN(CC(F)(F)F)C4)cc2s1.

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

The InChIKey is HZKXEKYAXQDEEN-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30F5N7OS2/c1-16(9-32-23-33-11-18(12-34-23)40-22(27)28)10-35-24-36-19-3-2-17(8-20(19)41-24)21(39)38-6-4-25(5-7-38)13-37(14-25)15-26(29,30)31/h2-3,8,11-12,16,22H,4-7,9-10,13-15H2,1H3,(H,35,36)(H,32,33,34)/t16-/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-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone?

[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 615.70 g/mol, XLogP of 5.66, 10 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-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 154653677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).