6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone

C108H134N20O4S8 — CID 165044355

About 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone

6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone (PubChem CID 165044355) has the molecular formula C108H134N20O4S8 and a molecular weight of 2032.93 g/mol. Its IUPAC name is 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone.

Molecular Properties

• Compound Name: 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
• PubChem CID: 165044355
• Molecular Formula: C108H134N20O4S8
• Molecular Weight: 2032.93 g/mol
• Exact Mass: 2030.87
• IUPAC Name: 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
• SMILES: C=C(c1ccc2nc(N[C@H]3CC[C@H](Cc4ncc(SC)cn4)C3)sc2c1)N1C[C@@H]2CNC[C@]2(C)C1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CC6(CCOCC6)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCC6(CCC6)CC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4s3)C2)nc1
• InChI: InChI=1S/C28H34N4OS2.C27H34N6S2.C27H32N4O2S2.C26H34N6OS2/c1-34-22-17-29-25(30-18-22)14-19-3-4-20(13-19)15-26-31-23-6-5-21(16-24(23)35-26)27(33)32-11-9-28(10-12-32)7-2-8-28;1-17(33-14-20-11-28-15-27(20,2)16-33)19-5-7-23-24(10-19)35-26(32-23)31-21-6-4-18(8-21)9-25-29-12-22(34-3)13-30-25;1-34-21-14-28-24(29-15-21)11-18-2-3-19(10-18)12-25-30-22-5-4-20(13-23(22)35-25)26(32)31-16-27(17-31)6-8-33-9-7-27;1-31(2)20-8-10-32(11-9-20)25(33)18-5-7-22-23(14-18)35-26(30-22)29-19-6-4-17(12-19)13-24-27-15-21(34-3)16-28-24/h5-6,16-20H,2-4,7-15H2,1H3;5,7,10,12-13,18,20-21,28H,1,4,6,8-9,11,14-16H2,2-3H3,(H,31,32);4-5,13-15,18-19H,2-3,6-12,16-17H2,1H3;5,7,14-17,19-20H,4,6,8-13H2,1-3H3,(H,29,30)/t19-,20-;18-,20-,21-,27+;18-,19-;17-,19-/m0000/s1
• InChIKey: OQLABAYQESECRS-MGZPQJKMSA-N
• XLogP: 21.62
• TPSA: 267.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.93
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone?

The IUPAC name of 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone (CID 165044355) is 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone.

What is the SMILES notation for 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone?

The canonical SMILES for 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone is C=C(c1ccc2nc(N[C@H]3CC[C@H](Cc4ncc(SC)cn4)C3)sc2c1)N1C[C@@H]2CNC[C@]2(C)C1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CC6(CCOCC6)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCC6(CCC6)CC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4s3)C2)nc1.

What is the InChIKey of 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone?

The InChIKey is OQLABAYQESECRS-MGZPQJKMSA-N. The full InChI is InChI=1S/C28H34N4OS2.C27H34N6S2.C27H32N4O2S2.C26H34N6OS2/c1-34-22-17-29-25(30-18-22)14-19-3-4-20(13-19)15-26-31-23-6-5-21(16-24(23)35-26)27(33)32-11-9-28(10-12-32)7-2-8-28;1-17(33-14-20-11-28-15-27(20,2)16-33)19-5-7-23-24(10-19)35-26(32-23)31-21-6-4-18(8-21)9-25-29-12-22(34-3)13-30-25;1-34-21-14-28-24(29-15-21)11-18-2-3-19(10-18)12-25-30-22-5-4-20(13-23(22)35-25)26(32)31-16-27(17-31)6-8-33-9-7-27;1-31(2)20-8-10-32(11-9-20)25(33)18-5-7-22-23(14-18)35-26(30-22)29-19-6-4-17(12-19)13-24-27-15-21(34-3)16-28-24/h5-6,16-20H,2-4,7-15H2,1H3;5,7,10,12-13,18,20-21,28H,1,4,6,8-9,11,14-16H2,2-3H3,(H,31,32);4-5,13-15,18-19H,2-3,6-12,16-17H2,1H3;5,7,14-17,19-20H,4,6,8-13H2,1-3H3,(H,29,30)/t19-,20-;18-,20-,21-,27+;18-,19-;17-,19-/m0000/s1.

What are the key properties of 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone?

6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone has a molecular weight of 2032.93 g/mol, XLogP of 21.62, 26 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]-N-[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]-1,3-benzothiazol-2-amine;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone is sourced from PubChem (CID 165044355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).