44229545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 19 21 21 22 23 23 23 24 24 24 18 20 20 21 11 12 9 10 13 16 17 17 19 38 20 22 25 11 26 27 12 28 29 30 31 32 33 14 15 16 34 17 35 18 36 37 25 39 40 22 23 24 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 7.1962 8.9757 5.4641 5.4641 5.4641 3.732 8.1667 2 4.5981 6.3301 4.5981 6.3301 5.4641 6.3301 4.5981 6.3301 4.5981 7.1962 3.732 8.0622 9.6448 9.1448 10.6394 9.5516 2.866 3.9875 4.386 6.5422 6.9407 4.386 3.9875 6.9407 6.5422 6.8671 4.0611 7.8067 7.4082 3.1951 3.9441 4.3426 10.7042 11.256 10.5746 8.9852 9.8038 10.118 -1.692 -1.7853 4.308 2.308 -0.692 -0.692 -3.1865 -2.692 2.808 2.808 3.808 3.808 1.308 0.808 0.808 -0.192 -0.192 -0.692 -1.692 -2.192 -2.5284 -3.3944 -2.4239 -4.308 -2.192 2.9156 2.2254 2.2254 2.9156 4.3906 3.7003 3.7003 4.3906 1.118 1.118 -0.7997 -0.1094 -0.382 -2.2746 -1.5844 -3.0405 -2.3591 -1.8073 -4.5602 -4.8744 -4.0558 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 7 13 13 14 15 21 20 21 16 17 20 22 14 15 16 17 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 467 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0006000000000000000000000000001600000002C580000000000000001E000001E04100000000808E5D606B3F193C81408B4052662640082F1A9610A380198B43864988A2062E0D9D1872408689002D8C8271000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-4-morpholino-2-pyridyl]amino]acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-[[(4,5-dimethyl-2-thiazolyl)thio]methyl]-4-(4-morpholinyl)-2-pyridinyl]amino]acetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-ylpyridin-2-yl]amino]acetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-ylpyridin-2-yl]amino]acetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-yl-pyridin-2-yl]amino]ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[6-[[(4,5-dimethylthiazol-2-yl)thio]methyl]-4-morpholino-2-pyridyl]amino]acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21N5OS2/c1-12-13(2)25-17(20-12)24-11-14-9-15(22-5-7-23-8-6-22)10-16(21-14)19-4-3-18/h9-10H,4-8,11H2,1-2H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RNDGLTKPDGDXCU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.11875266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21N5OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.11875266 25 0 0 0 0 0 0 0 1 -1