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

C124H153N31O7S10 — CID 160600793

IUPAC[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
SMILESCSc1cnc(C[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5C[C@@H]6CNC[C@]6(C)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC6(CCOCC6)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CCC6)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4s3)C2)nc1
InChIInChI=1S/2C26H32N6OS2.C25H33N7OS2.C25H30N6O2S2.C22H26N6O2S2/c1-34-20-15-27-24(28-16-20)29-18-4-5-19(14-18)30-25-31-21-6-3-17(13-22(21)35-25)23(33)32-11-9-26(10-12-32)7-2-8-26;1-26-14-27-10-18(26)13-32(15-26)24(33)17-4-6-21-22(9-17)35-25(31-21)30-19-5-3-16(7-19)8-23-28-11-20(34-2)12-29-23;1-31(2)19-8-10-32(11-9-19)23(33)16-4-7-21-22(12-16)35-25(30-21)29-18-6-5-17(13-18)28-24-26-14-20(34-3)15-27-24;1-34-19-12-26-23(27-13-19)28-17-3-4-18(11-17)29-24-30-20-5-2-16(10-21(20)35-24)22(32)31-14-25(15-31)6-8-33-9-7-25;1-31-17-10-23-21(24-11-17)25-14-3-4-15(9-14)26-22-27-18-5-2-13(8-19(18)32-22)20(30)28-7-6-16(29)12-28/h3,6,13,15-16,18-19H,2,4-5,7-12,14H2,1H3,(H,30,31)(H,27,28,29);4,6,9,11-12,16,18-19,27H,3,5,7-8,10,13-15H2,1-2H3,(H,30,31);4,7,12,14-15,17-19H,5-6,8-11,13H2,1-3H3,(H,29,30)(H,26,27,28);2,5,10,12-13,17-18H,3-4,6-9,11,14-15H2,1H3,(H,29,30)(H,26,27,28);2,5,8,10-11,14-16,29H,3-4,6-7,9,12H2,1H3,(H,26,27)(H,23,24,25)/t18-,19-;16-,18-,19-,26+;2*17-,18-;14-,15-,16+/m00000/s1
InChIKeyREFYIUILAAVIBC-OPBTXBCASA-N
MW2510.47 g/mol
LogP22.36
Rot. Bonds31

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

[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone (PubChem CID 160600793) has the molecular formula C124H153N31O7S10 and a molecular weight of 2510.47 g/mol. Its IUPAC name is [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
PubChem CID160600793
Molecular FormulaC124H153N31O7S10
Molecular Weight2510.47 g/mol
Exact Mass2507.98
IUPAC Name[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
SMILESCSc1cnc(C[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5C[C@@H]6CNC[C@]6(C)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC6(CCOCC6)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CCC6)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4s3)C2)nc1
InChIInChI=1S/2C26H32N6OS2.C25H33N7OS2.C25H30N6O2S2.C22H26N6O2S2/c1-34-20-15-27-24(28-16-20)29-18-4-5-19(14-18)30-25-31-21-6-3-17(13-22(21)35-25)23(33)32-11-9-26(10-12-32)7-2-8-26;1-26-14-27-10-18(26)13-32(15-26)24(33)17-4-6-21-22(9-17)35-25(31-21)30-19-5-3-16(7-19)8-23-28-11-20(34-2)12-29-23;1-31(2)19-8-10-32(11-9-19)23(33)16-4-7-21-22(12-16)35-25(30-21)29-18-6-5-17(13-18)28-24-26-14-20(34-3)15-27-24;1-34-19-12-26-23(27-13-19)28-17-3-4-18(11-17)29-24-30-20-5-2-16(10-21(20)35-24)22(32)31-14-25(15-31)6-8-33-9-7-25;1-31-17-10-23-21(24-11-17)25-14-3-4-15(9-14)26-22-27-18-5-2-13(8-19(18)32-22)20(30)28-7-6-16(29)12-28/h3,6,13,15-16,18-19H,2,4-5,7-12,14H2,1H3,(H,30,31)(H,27,28,29);4,6,9,11-12,16,18-19,27H,3,5,7-8,10,13-15H2,1-2H3,(H,30,31);4,7,12,14-15,17-19H,5-6,8-11,13H2,1-3H3,(H,29,30)(H,26,27,28);2,5,10,12-13,17-18H,3-4,6-9,11,14-15H2,1H3,(H,29,30)(H,26,27,28);2,5,8,10-11,14-16,29H,3-4,6-7,9,12H2,1H3,(H,26,27)(H,23,24,25)/t18-,19-;16-,18-,19-,26+;2*17-,18-;14-,15-,16+/m00000/s1
InChIKeyREFYIUILAAVIBC-OPBTXBCASA-N
XLogP22.36
TPSA447.90 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds31
Heavy Atoms172
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002510.47
LogP ≤ 522.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone (CID 160600793) is [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone is CSc1cnc(C[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5C[C@@H]6CNC[C@]6(C)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC6(CCOCC6)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CCC6)CC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4s3)C2)nc1.
What is the InChIKey of [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The InChIKey is REFYIUILAAVIBC-OPBTXBCASA-N. The full InChI is InChI=1S/2C26H32N6OS2.C25H33N7OS2.C25H30N6O2S2.C22H26N6O2S2/c1-34-20-15-27-24(28-16-20)29-18-4-5-19(14-18)30-25-31-21-6-3-17(13-22(21)35-25)23(33)32-11-9-26(10-12-32)7-2-8-26;1-26-14-27-10-18(26)13-32(15-26)24(33)17-4-6-21-22(9-17)35-25(31-21)30-19-5-3-16(7-19)8-23-28-11-20(34-2)12-29-23;1-31(2)19-8-10-32(11-9-19)23(33)16-4-7-21-22(12-16)35-25(30-21)29-18-6-5-17(13-18)28-24-26-14-20(34-3)15-27-24;1-34-19-12-26-23(27-13-19)28-17-3-4-18(11-17)29-24-30-20-5-2-16(10-21(20)35-24)22(32)31-14-25(15-31)6-8-33-9-7-25;1-31-17-10-23-21(24-11-17)25-14-3-4-15(9-14)26-22-27-18-5-2-13(8-19(18)32-22)20(30)28-7-6-16(29)12-28/h3,6,13,15-16,18-19H,2,4-5,7-12,14H2,1H3,(H,30,31)(H,27,28,29);4,6,9,11-12,16,18-19,27H,3,5,7-8,10,13-15H2,1-2H3,(H,30,31);4,7,12,14-15,17-19H,5-6,8-11,13H2,1-3H3,(H,29,30)(H,26,27,28);2,5,10,12-13,17-18H,3-4,6-9,11,14-15H2,1H3,(H,29,30)(H,26,27,28);2,5,8,10-11,14-16,29H,3-4,6-7,9,12H2,1H3,(H,26,27)(H,23,24,25)/t18-,19-;16-,18-,19-,26+;2*17-,18-;14-,15-,16+/m00000/s1.
What are the key properties of [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone?
[(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone has a molecular weight of 2510.47 g/mol, XLogP of 22.36, 31 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;7-azaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[4-(dimethylamino)piperidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone is sourced from PubChem (CID 160600793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).