70680646 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 47 48 49 50 51 52 16 16 8 8 8 7 7 7 6 6 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 1 1 1 1 1 1 2 2 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 23 26 26 26 27 27 27 3 4 6 15 22 24 25 12 13 21 24 24 25 46 10 11 14 28 12 29 30 13 31 32 33 34 35 36 37 38 39 16 17 18 40 19 41 20 42 20 43 21 22 45 25 26 27 44 47 48 49 50 51 52 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 47 48 49 50 51 52 3 2.5 4 2 2.6865 3 3.809 4.0878 3 3.866 2.134 3.866 2.134 3 3 3.866 2.134 3.866 2.134 3 3 2.191 4.2688 3.5 3.681 3.8621 5.2634 3.5369 4.4766 4.0781 1.9219 1.5234 4.0781 4.4766 1.5234 1.9219 3.62 3 2.38 4.403 1.597 4.403 1.597 3.6522 1.6013 4.7044 3.2957 3.6099 4.4285 5.3282 5.88 5.1986 2.492 -3.0469 2.492 2.492 -4.874 3.492 -2.0958 -3.8559 5.492 4.992 4.992 3.992 3.992 6.492 1.492 0.992 0.992 -0.008 -0.008 -0.508 -1.508 -2.0958 -5.5784 -3.0469 -4.7694 -6.492 -5.4739 5.802 4.8843 5.5746 5.5746 4.8843 3.4094 4.0996 4.0996 3.4094 6.492 7.112 6.492 1.302 1.302 -0.318 -0.318 -5.6432 -1.9042 -3.7911 -6.2398 -7.0584 -6.7442 -6.0905 -5.4091 -4.8573 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 15 15 16 17 18 19 21 22 24 21 24 16 17 18 19 20 20 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 604 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30006000000000000000000000000001600000003C400000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820A2A099118420086891028888271080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-thiazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-<I>N</I>-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[4-(4-methylpiperidino)sulfonylphenyl]thiazol-2-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H25N3O3S2/c1-13(2)18(23)21-19-20-17(12-26-19)15-4-6-16(7-5-15)27(24,25)22-10-8-14(3)9-11-22/h4-7,12-14H,8-11H2,1-3H3,(H,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BSGGPLQCZDWXSY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13373402 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H25N3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13373402 27 0 0 0 0 0 0 0 1 -1