(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

C112H133N41O5S10 — CID 158434372

About (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 158434372) has the molecular formula C112H133N41O5S10 and a molecular weight of 2454.25 g/mol. Its IUPAC name is (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
• PubChem CID: 158434372
• Molecular Formula: C112H133N41O5S10
• Molecular Weight: 2454.25 g/mol
• Exact Mass: 2451.86
• IUPAC Name: (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
• SMILES: C=C1N=C(CNC(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)NN1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC5(CN(Cc6ccccc6)C5)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NC4CN(C)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC4=NN=CC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4nnn(C)n4)cc3s2)nc1
• InChI: InChI=1S/C29H33N7OS2.C21H25N9OS2.C21H24N8OS2.C21H27N7OS2.C20H24N10OS2/c1-20(11-30-27-31-13-23(38-2)14-32-27)12-33-28-34-24-9-8-22(10-25(24)39-28)26(37)36-18-29(19-36)16-35(17-29)15-21-6-4-3-5-7-21;1-12(7-23-20-24-9-15(32-3)10-25-20)8-26-21-28-16-5-4-14(6-17(16)33-21)19(31)22-11-18-27-13(2)29-30-18;1-13(8-23-20-24-11-16(31-2)12-25-20)9-26-21-28-17-4-3-14(7-18(17)32-21)19(30)22-10-15-5-6-27-29-15;1-13(7-22-20-23-9-16(30-3)10-24-20)8-25-21-27-17-5-4-14(6-18(17)31-21)19(29)26-15-11-28(2)12-15;1-12(7-22-19-23-9-14(32-3)10-24-19)8-25-20-26-15-5-4-13(6-16(15)33-20)18(31)21-11-17-27-29-30(2)28-17/h3-10,13-14,20H,11-12,15-19H2,1-2H3,(H,33,34)(H,30,31,32);4-6,9-10,12,29H,2,7-8,11H2,1,3H3,(H,22,31)(H,26,28)(H,27,30)(H,23,24,25);3-4,6-7,11-13H,5,8-10H2,1-2H3,(H,22,30)(H,26,28)(H,23,24,25);4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,25,27)(H,26,29)(H,22,23,24);4-6,9-10,12H,7-8,11H2,1-3H3,(H,21,31)(H,25,26)(H,22,23,24)/t20-;12-;2*13-;12-/m00000/s1
• InChIKey: HCAUEDDLVYWXHW-GFUNVJTMSA-N
• XLogP: 16.56
• TPSA: 561.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 51
• Rotatable Bonds: 49
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2454.25
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The IUPAC name of (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 158434372) is (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is C=C1N=C(CNC(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)NN1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC5(CN(Cc6ccccc6)C5)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NC4CN(C)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC4=NN=CC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4nnn(C)n4)cc3s2)nc1.

What is the InChIKey of (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The InChIKey is HCAUEDDLVYWXHW-GFUNVJTMSA-N. The full InChI is InChI=1S/C29H33N7OS2.C21H25N9OS2.C21H24N8OS2.C21H27N7OS2.C20H24N10OS2/c1-20(11-30-27-31-13-23(38-2)14-32-27)12-33-28-34-24-9-8-22(10-25(24)39-28)26(37)36-18-29(19-36)16-35(17-29)15-21-6-4-3-5-7-21;1-12(7-23-20-24-9-15(32-3)10-25-20)8-26-21-28-16-5-4-14(6-17(16)33-21)19(31)22-11-18-27-13(2)29-30-18;1-13(8-23-20-24-11-16(31-2)12-25-20)9-26-21-28-17-4-3-14(7-18(17)32-21)19(30)22-10-15-5-6-27-29-15;1-13(7-22-20-23-9-16(30-3)10-24-20)8-25-21-27-17-5-4-14(6-18(17)31-21)19(29)26-15-11-28(2)12-15;1-12(7-22-19-23-9-14(32-3)10-24-19)8-25-20-26-15-5-4-13(6-16(15)33-20)18(31)21-11-17-27-29-30(2)28-17/h3-10,13-14,20H,11-12,15-19H2,1-2H3,(H,33,34)(H,30,31,32);4-6,9-10,12,29H,2,7-8,11H2,1,3H3,(H,22,31)(H,26,28)(H,27,30)(H,23,24,25);3-4,6-7,11-13H,5,8-10H2,1-2H3,(H,22,30)(H,26,28)(H,23,24,25);4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,25,27)(H,26,29)(H,22,23,24);4-6,9-10,12H,7-8,11H2,1-3H3,(H,21,31)(H,25,26)(H,22,23,24)/t20-;12-;2*13-;12-/m00000/s1.

What are the key properties of (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?

(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 2454.25 g/mol, XLogP of 16.56, 49 rotatable bonds, 16 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylazetidin-3-yl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyltetrazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(4H-pyrazol-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 158434372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).