7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane

C119H142F12N32O7S11 — CID 161240235

IUPAC7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane
SMILESC[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N(C)C)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)CN(CC(C)(F)F)C4)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)COC4)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CCC4)CC3)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCN4C(=O)CCC4C3)cc2s1.S
InChIInChI=1S/C27H33F4N7OS2.C25H30F2N6OS2.C24H27F2N7O2S2.C24H28F2N6O2S2.C19H22F2N6OS2.H2S/c1-17(10-32-24-33-12-19(13-34-24)40-23(28)29)11-35-25-36-20-4-3-18(9-21(20)41-25)22(39)38-7-5-27(6-8-38)15-37(16-27)14-26(2,30)31;1-16(12-28-23-29-14-18(15-30-23)35-22(26)27)13-31-24-32-19-4-3-17(11-20(19)36-24)21(34)33-9-7-25(8-10-33)5-2-6-25;1-14(9-27-23-28-11-17(12-29-23)36-22(25)26)10-30-24-31-18-4-2-15(8-19(18)37-24)21(35)32-6-7-33-16(13-32)3-5-20(33)34;1-15(9-27-22-28-11-17(12-29-22)35-21(25)26)10-30-23-31-18-3-2-16(8-19(18)36-23)20(33)32-6-4-24(5-7-32)13-34-14-24;1-11(7-22-18-23-9-13(10-24-18)29-17(20)21)8-25-19-26-14-5-4-12(6-15(14)30-19)16(28)27(2)3;/h3-4,9,12-13,17,23H,5-8,10-11,14-16H2,1-2H3,(H,35,36)(H,32,33,34);3-4,11,14-16,22H,2,5-10,12-13H2,1H3,(H,31,32)(H,28,29,30);2,4,8,11-12,14,16,22H,3,5-7,9-10,13H2,1H3,(H,30,31)(H,27,28,29);2-3,8,11-12,15,21H,4-7,9-10,13-14H2,1H3,(H,30,31)(H,27,28,29);4-6,9-11,17H,7-8H2,1-3H3,(H,25,26)(H,22,23,24);1H2/t17-;16-;14-,16?;15-;11-;/m00000./s1
InChIKeyUZXBPLZUWRGXGT-BWGUHYMSSA-N
MW2713.37 g/mol
LogP24.92
Rot. Bonds47

About 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane

7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane (PubChem CID 161240235) has the molecular formula C119H142F12N32O7S11 and a molecular weight of 2713.37 g/mol. Its IUPAC name is 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane.

Molecular Properties

Compound Name7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane
PubChem CID161240235
Molecular FormulaC119H142F12N32O7S11
Molecular Weight2713.37 g/mol
Exact Mass2710.85
IUPAC Name7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane
SMILESC[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N(C)C)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)CN(CC(C)(F)F)C4)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)COC4)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CCC4)CC3)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCN4C(=O)CCC4C3)cc2s1.S
InChIInChI=1S/C27H33F4N7OS2.C25H30F2N6OS2.C24H27F2N7O2S2.C24H28F2N6O2S2.C19H22F2N6OS2.H2S/c1-17(10-32-24-33-12-19(13-34-24)40-23(28)29)11-35-25-36-20-4-3-18(9-21(20)41-25)22(39)38-7-5-27(6-8-38)15-37(16-27)14-26(2,30)31;1-16(12-28-23-29-14-18(15-30-23)35-22(26)27)13-31-24-32-19-4-3-17(11-20(19)36-24)21(34)33-9-7-25(8-10-33)5-2-6-25;1-14(9-27-23-28-11-17(12-29-23)36-22(25)26)10-30-24-31-18-4-2-15(8-19(18)37-24)21(35)32-6-7-33-16(13-32)3-5-20(33)34;1-15(9-27-22-28-11-17(12-29-22)35-21(25)26)10-30-23-31-18-3-2-16(8-19(18)36-23)20(33)32-6-4-24(5-7-32)13-34-14-24;1-11(7-22-18-23-9-13(10-24-18)29-17(20)21)8-25-19-26-14-5-4-12(6-15(14)30-19)16(28)27(2)3;/h3-4,9,12-13,17,23H,5-8,10-11,14-16H2,1-2H3,(H,35,36)(H,32,33,34);3-4,11,14-16,22H,2,5-10,12-13H2,1H3,(H,31,32)(H,28,29,30);2,4,8,11-12,14,16,22H,3,5-7,9-10,13H2,1H3,(H,30,31)(H,27,28,29);2-3,8,11-12,15,21H,4-7,9-10,13-14H2,1H3,(H,30,31)(H,27,28,29);4-6,9-11,17H,7-8H2,1-3H3,(H,25,26)(H,22,23,24);1H2/t17-;16-;14-,16?;15-;11-;/m00000./s1
InChIKeyUZXBPLZUWRGXGT-BWGUHYMSSA-N
XLogP24.92
TPSA447.98 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds47
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002713.37
LogP ≤ 524.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Analyze 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methane;6-[4-methyl-2-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1,3-thiazol-4-yl)pyrimidin-4-yl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methyl-6-thiophen-3-yl-3-pyridinyl)-2-(4-piperidin-4-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 159215836
N-(2-aminophenyl)-4-[[4-[7-[[2-methoxyethyl(methyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[4-[8-[[2-methoxyethyl(methyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[4-[5-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[4-[6-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[4-[8-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
CID 161264607
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-pentan-2-yl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-pentan-3-yl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate
CID 165067490
7-amino-N-[(6S)-2-[(5R)-5-amino-2-oxa-7-azaspiro[3.4]octan-7-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-N-[(6S)-2-[(5S)-5-amino-2-oxa-7-azaspiro[3.4]octan-7-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(6S)-2-[(3R,4S)-3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 167603441
6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]methylamino]-1,3-benzothiazol-6-yl]methanone
CID 154654001
6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 155005875
8a-ethyl-7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;2-azaspiro[3.3]heptan-2-yl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[3-(methylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 157236389
N-(4H-imidazol-2-ylmethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 157313733
(2S)-N-[6-(amino-methylidene-oxo-lambda6-sulfanyl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;ethyl 2-[[2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]sulfonylamino]acetate;(2,2,3,3,5,6,6-heptadeuterio-5-methylpiperazin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;2-methyl-N-[6-(3-methylazetidin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine;N-methyl-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfonamide;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine;2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 157435386
(8aS)-7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-1,1'-cyclopropane]-3-one;7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(5-methyl-5,8-diazaspiro[3.5]nonan-8-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 157693471
2-azaspiro[4.5]decan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-hydroxypropyl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 157997389
(3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-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]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 158056334

Frequently Asked Questions

What is the IUPAC name of 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane?
The IUPAC name of 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane (CID 161240235) is 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane.
What is the SMILES notation for 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane?
The canonical SMILES for 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane is C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N(C)C)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)CN(CC(C)(F)F)C4)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CC3)COC4)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCC4(CCC4)CC3)cc2s1.C[C@@H](CNc1ncc(SC(F)F)cn1)CNc1nc2ccc(C(=O)N3CCN4C(=O)CCC4C3)cc2s1.S.
What is the InChIKey of 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane?
The InChIKey is UZXBPLZUWRGXGT-BWGUHYMSSA-N. The full InChI is InChI=1S/C27H33F4N7OS2.C25H30F2N6OS2.C24H27F2N7O2S2.C24H28F2N6O2S2.C19H22F2N6OS2.H2S/c1-17(10-32-24-33-12-19(13-34-24)40-23(28)29)11-35-25-36-20-4-3-18(9-21(20)41-25)22(39)38-7-5-27(6-8-38)15-37(16-27)14-26(2,30)31;1-16(12-28-23-29-14-18(15-30-23)35-22(26)27)13-31-24-32-19-4-3-17(11-20(19)36-24)21(34)33-9-7-25(8-10-33)5-2-6-25;1-14(9-27-23-28-11-17(12-29-23)36-22(25)26)10-30-24-31-18-4-2-15(8-19(18)37-24)21(35)32-6-7-33-16(13-32)3-5-20(33)34;1-15(9-27-22-28-11-17(12-29-22)35-21(25)26)10-30-23-31-18-3-2-16(8-19(18)36-23)20(33)32-6-4-24(5-7-32)13-34-14-24;1-11(7-22-18-23-9-13(10-24-18)29-17(20)21)8-25-19-26-14-5-4-12(6-15(14)30-19)16(28)27(2)3;/h3-4,9,12-13,17,23H,5-8,10-11,14-16H2,1-2H3,(H,35,36)(H,32,33,34);3-4,11,14-16,22H,2,5-10,12-13H2,1H3,(H,31,32)(H,28,29,30);2,4,8,11-12,14,16,22H,3,5-7,9-10,13H2,1H3,(H,30,31)(H,27,28,29);2-3,8,11-12,15,21H,4-7,9-10,13-14H2,1H3,(H,30,31)(H,27,28,29);4-6,9-11,17H,7-8H2,1-3H3,(H,25,26)(H,22,23,24);1H2/t17-;16-;14-,16?;15-;11-;/m00000./s1.
What are the key properties of 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane?
7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane has a molecular weight of 2713.37 g/mol, XLogP of 24.92, 47 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane is sourced from PubChem (CID 161240235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).