[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone

C27H37N7OS2 — CID 154653489

About [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone

[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone (PubChem CID 154653489) has the molecular formula C27H37N7OS2 and a molecular weight of 539.78 g/mol. Its IUPAC name is [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

• Compound Name: [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
• PubChem CID: 154653489
• Molecular Formula: C27H37N7OS2
• Molecular Weight: 539.78 g/mol
• Exact Mass: 539.25
• IUPAC Name: [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
• SMILES: CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC5(CC4)CN(C(C)C)C5)cc3s2)nc1
• InChI: InChI=1S/C27H37N7OS2/c1-18(2)34-16-27(17-34)7-9-33(10-8-27)24(35)20-5-6-22-23(11-20)37-26(32-22)31-13-19(3)12-28-25-29-14-21(36-4)15-30-25/h5-6,11,14-15,18-19H,7-10,12-13,16-17H2,1-4H3,(H,31,32)(H,28,29,30)/t19-/m0/s1
• InChIKey: UNNLLOSSDPPYIS-IBGZPJMESA-N
• XLogP: 4.91
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.78
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?

The IUPAC name of [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone (CID 154653489) is [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone.

What is the SMILES notation for [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?

The canonical SMILES for [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC5(CC4)CN(C(C)C)C5)cc3s2)nc1.

What is the InChIKey of [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?

The InChIKey is UNNLLOSSDPPYIS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37N7OS2/c1-18(2)34-16-27(17-34)7-9-33(10-8-27)24(35)20-5-6-22-23(11-20)37-26(32-22)31-13-19(3)12-28-25-29-14-21(36-4)15-30-25/h5-6,11,14-15,18-19H,7-10,12-13,16-17H2,1-4H3,(H,31,32)(H,28,29,30)/t19-/m0/s1.

What are the key properties of [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone?

[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 539.78 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 154653489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).