6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane

C176H221F4N59O6S14 — CID 159246275

IUPAC6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane
SMILESCCCNC(=O)c1cc2sc(NC[C@@H](C)CNc3ncc(SC)cn3)nc2cc1F.CSc1cnc(NCC(C)CNc2ccc(-n3cccc3C)cn2)nc1.CSc1cnc(NCC(C)CNc2ccc(-n3cccn3)cn2)nc1.CSc1cnc(NCC(C)CNc2ccc(N3CCCC3=O)cn2)nc1.CSc1cnc(NCC(C)CNc2cnc(N3CCCC3=O)cn2)nc1.CSc1cnc(NC[C@H](C)CNc2ccc(-n3cccc3)cn2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCC5(CCC5)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCCCC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCc4nncn4C)cc3s2)nc1.S
InChIInChI=1S/C24H29FN6OS2.C22H27FN6OS2.C21H24FN9OS2.C20H25FN6OS2.C19H24N6S.C18H24N6OS.C18H22N6S.C17H23N7OS.C17H21N7S.H2S/c1-15(10-26-22-27-12-16(33-2)13-28-22)11-29-23-30-19-9-18(25)17(8-20(19)34-23)21(32)31-7-6-24(14-31)4-3-5-24;1-14(10-24-21-25-12-15(31-2)13-26-21)11-27-22-28-18-9-17(23)16(8-19(18)32-22)20(30)29-6-4-3-5-7-29;1-12(6-24-20-25-8-13(33-3)9-26-20)7-27-21-29-16-5-15(22)14(4-17(16)34-21)19(32)23-10-18-30-28-11-31(18)2;1-4-5-22-18(28)14-6-17-16(7-15(14)21)27-20(30-17)26-9-12(2)8-23-19-24-10-13(29-3)11-25-19;1-14(10-22-19-23-12-17(26-3)13-24-19)9-20-18-7-6-16(11-21-18)25-8-4-5-15(25)2;1-13(9-21-18-22-11-15(26-2)12-23-18)8-19-16-6-5-14(10-20-16)24-7-3-4-17(24)25;1-14(10-21-18-22-12-16(25-2)13-23-18)9-19-17-6-5-15(11-20-17)24-7-3-4-8-24;1-12(7-21-17-22-8-13(26-2)9-23-17)6-18-14-10-20-15(11-19-14)24-5-3-4-16(24)25;1-13(9-20-17-21-11-15(25-2)12-22-17)8-18-16-5-4-14(10-19-16)24-7-3-6-23-24;/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3,(H,29,30)(H,26,27,28);8-9,12-14H,3-7,10-11H2,1-2H3,(H,27,28)(H,24,25,26);4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,23,32)(H,27,29)(H,24,25,26);6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,28)(H,26,27)(H,23,24,25);4-8,11-14H,9-10H2,1-3H3,(H,20,21)(H,22,23,24);5-6,10-13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,22,23);3-8,11-14H,9-10H2,1-2H3,(H,19,20)(H,21,22,23);8-12H,3-7H2,1-2H3,(H,18,19)(H,21,22,23);3-7,10-13H,8-9H2,1-2H3,(H,18,19)(H,20,21,22);1H2/t15-;14-;2*12-;;;14-;;;/m0000..1.../s1
InChIKeyKUSLQXDJXWERTN-UDSRKWFKSA-N
MW3784.04 g/mol
LogP32.88
Rot. Bonds76

About 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane

6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane (PubChem CID 159246275) has the molecular formula C176H221F4N59O6S14 and a molecular weight of 3784.04 g/mol. Its IUPAC name is 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane.

Molecular Properties

Compound Name6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane
PubChem CID159246275
Molecular FormulaC176H221F4N59O6S14
Molecular Weight3784.04 g/mol
Exact Mass3780.48
IUPAC Name6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane
SMILESCCCNC(=O)c1cc2sc(NC[C@@H](C)CNc3ncc(SC)cn3)nc2cc1F.CSc1cnc(NCC(C)CNc2ccc(-n3cccc3C)cn2)nc1.CSc1cnc(NCC(C)CNc2ccc(-n3cccn3)cn2)nc1.CSc1cnc(NCC(C)CNc2ccc(N3CCCC3=O)cn2)nc1.CSc1cnc(NCC(C)CNc2cnc(N3CCCC3=O)cn2)nc1.CSc1cnc(NC[C@H](C)CNc2ccc(-n3cccc3)cn2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCC5(CCC5)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCCCC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCc4nncn4C)cc3s2)nc1.S
InChIInChI=1S/C24H29FN6OS2.C22H27FN6OS2.C21H24FN9OS2.C20H25FN6OS2.C19H24N6S.C18H24N6OS.C18H22N6S.C17H23N7OS.C17H21N7S.H2S/c1-15(10-26-22-27-12-16(33-2)13-28-22)11-29-23-30-19-9-18(25)17(8-20(19)34-23)21(32)31-7-6-24(14-31)4-3-5-24;1-14(10-24-21-25-12-15(31-2)13-26-21)11-27-22-28-18-9-17(23)16(8-19(18)32-22)20(30)29-6-4-3-5-7-29;1-12(6-24-20-25-8-13(33-3)9-26-20)7-27-21-29-16-5-15(22)14(4-17(16)34-21)19(32)23-10-18-30-28-11-31(18)2;1-4-5-22-18(28)14-6-17-16(7-15(14)21)27-20(30-17)26-9-12(2)8-23-19-24-10-13(29-3)11-25-19;1-14(10-22-19-23-12-17(26-3)13-24-19)9-20-18-7-6-16(11-21-18)25-8-4-5-15(25)2;1-13(9-21-18-22-11-15(26-2)12-23-18)8-19-16-6-5-14(10-20-16)24-7-3-4-17(24)25;1-14(10-21-18-22-12-16(25-2)13-23-18)9-19-17-6-5-15(11-20-17)24-7-3-4-8-24;1-12(7-21-17-22-8-13(26-2)9-23-17)6-18-14-10-20-15(11-19-14)24-5-3-4-16(24)25;1-13(9-20-17-21-11-15(25-2)12-22-17)8-18-16-5-4-14(10-19-16)24-7-3-6-23-24;/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3,(H,29,30)(H,26,27,28);8-9,12-14H,3-7,10-11H2,1-2H3,(H,27,28)(H,24,25,26);4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,23,32)(H,27,29)(H,24,25,26);6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,28)(H,26,27)(H,23,24,25);4-8,11-14H,9-10H2,1-3H3,(H,20,21)(H,22,23,24);5-6,10-13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,22,23);3-8,11-14H,9-10H2,1-2H3,(H,19,20)(H,21,22,23);8-12H,3-7H2,1-2H3,(H,18,19)(H,21,22,23);3-7,10-13H,8-9H2,1-2H3,(H,18,19)(H,20,21,22);1H2/t15-;14-;2*12-;;;14-;;;/m0000..1.../s1
InChIKeyKUSLQXDJXWERTN-UDSRKWFKSA-N
XLogP32.88
TPSA775.29 Ų
H-Bond Donors20
H-Bond Acceptors72
Rotatable Bonds76
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003784.04
LogP ≤ 532.88
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1072

Analyze 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane?
The IUPAC name of 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane (CID 159246275) is 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane.
What is the SMILES notation for 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane?
The canonical SMILES for 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane is CCCNC(=O)c1cc2sc(NC[C@@H](C)CNc3ncc(SC)cn3)nc2cc1F.CSc1cnc(NCC(C)CNc2ccc(-n3cccc3C)cn2)nc1.CSc1cnc(NCC(C)CNc2ccc(-n3cccn3)cn2)nc1.CSc1cnc(NCC(C)CNc2ccc(N3CCCC3=O)cn2)nc1.CSc1cnc(NCC(C)CNc2cnc(N3CCCC3=O)cn2)nc1.CSc1cnc(NC[C@H](C)CNc2ccc(-n3cccc3)cn2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCC5(CCC5)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCCCC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCc4nncn4C)cc3s2)nc1.S.
What is the InChIKey of 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane?
The InChIKey is KUSLQXDJXWERTN-UDSRKWFKSA-N. The full InChI is InChI=1S/C24H29FN6OS2.C22H27FN6OS2.C21H24FN9OS2.C20H25FN6OS2.C19H24N6S.C18H24N6OS.C18H22N6S.C17H23N7OS.C17H21N7S.H2S/c1-15(10-26-22-27-12-16(33-2)13-28-22)11-29-23-30-19-9-18(25)17(8-20(19)34-23)21(32)31-7-6-24(14-31)4-3-5-24;1-14(10-24-21-25-12-15(31-2)13-26-21)11-27-22-28-18-9-17(23)16(8-19(18)32-22)20(30)29-6-4-3-5-7-29;1-12(6-24-20-25-8-13(33-3)9-26-20)7-27-21-29-16-5-15(22)14(4-17(16)34-21)19(32)23-10-18-30-28-11-31(18)2;1-4-5-22-18(28)14-6-17-16(7-15(14)21)27-20(30-17)26-9-12(2)8-23-19-24-10-13(29-3)11-25-19;1-14(10-22-19-23-12-17(26-3)13-24-19)9-20-18-7-6-16(11-21-18)25-8-4-5-15(25)2;1-13(9-21-18-22-11-15(26-2)12-23-18)8-19-16-6-5-14(10-20-16)24-7-3-4-17(24)25;1-14(10-21-18-22-12-16(25-2)13-23-18)9-19-17-6-5-15(11-20-17)24-7-3-4-8-24;1-12(7-21-17-22-8-13(26-2)9-23-17)6-18-14-10-20-15(11-19-14)24-5-3-4-16(24)25;1-13(9-20-17-21-11-15(25-2)12-22-17)8-18-16-5-4-14(10-19-16)24-7-3-6-23-24;/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3,(H,29,30)(H,26,27,28);8-9,12-14H,3-7,10-11H2,1-2H3,(H,27,28)(H,24,25,26);4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,23,32)(H,27,29)(H,24,25,26);6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,28)(H,26,27)(H,23,24,25);4-8,11-14H,9-10H2,1-3H3,(H,20,21)(H,22,23,24);5-6,10-13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,22,23);3-8,11-14H,9-10H2,1-2H3,(H,19,20)(H,21,22,23);8-12H,3-7H2,1-2H3,(H,18,19)(H,21,22,23);3-7,10-13H,8-9H2,1-2H3,(H,18,19)(H,20,21,22);1H2/t15-;14-;2*12-;;;14-;;;/m0000..1.../s1.
What are the key properties of 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane?
6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane has a molecular weight of 3784.04 g/mol, XLogP of 32.88, 76 rotatable bonds, 20 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperidin-1-ylmethanone;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide;5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-methyl-N-[5-(2-methylpyrrol-1-yl)-2-pyridinyl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;1-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]pyrrolidin-2-one;1-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyrrolidin-2-one;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrazol-1-yl-2-pyridinyl)propane-1,3-diamine;(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine;sulfane is sourced from PubChem (CID 159246275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).