1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile

C22H25N7OS2 — CID 154653561

About 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile

1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile (PubChem CID 154653561) has the molecular formula C22H25N7OS2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
• PubChem CID: 154653561
• Molecular Formula: C22H25N7OS2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.16
• IUPAC Name: 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
• SMILES: CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC(C#N)C4)cc3s2)nc1
• InChI: InChI=1S/C22H25N7OS2/c1-14(9-24-21-25-11-17(31-2)12-26-21)10-27-22-28-18-4-3-16(7-19(18)32-22)20(30)29-6-5-15(8-23)13-29/h3-4,7,11-12,14-15H,5-6,9-10,13H2,1-2H3,(H,27,28)(H,24,25,26)/t14-,15?/m0/s1
• InChIKey: KVHQPOGEYDJDGJ-MLCCFXAWSA-N
• XLogP: 3.95
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile?

The IUPAC name of 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile (CID 154653561) is 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCC(C#N)C4)cc3s2)nc1.

What is the InChIKey of 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile?

The InChIKey is KVHQPOGEYDJDGJ-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H25N7OS2/c1-14(9-24-21-25-11-17(31-2)12-26-21)10-27-22-28-18-4-3-16(7-19(18)32-22)20(30)29-6-5-15(8-23)13-29/h3-4,7,11-12,14-15H,5-6,9-10,13H2,1-2H3,(H,27,28)(H,24,25,26)/t14-,15?/m0/s1.

What are the key properties of 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile?

1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile has a molecular weight of 467.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 154653561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).