2803133 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 53 54 55 56 57 58 59 60 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 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 1 1 1 1 2 3 3 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 4 5 6 20 21 10 17 11 12 9 16 21 21 24 51 10 18 32 19 33 13 34 35 14 36 37 15 38 39 15 40 41 42 43 17 44 45 46 47 48 49 50 22 23 25 26 29 52 30 53 27 28 27 54 28 55 56 57 31 58 31 59 60 2 2 1 1 2 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 9 7 10 18 32 3 1 10 3 9 19 33 3 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 53 54 55 56 57 58 59 60 6.3301 4.5981 5.4641 7.3301 5.3301 6.3301 5.4641 6.3301 4.5981 4.5981 5.4641 7.1962 5.4641 7.1962 6.3301 6.3301 6.3301 3.732 3.732 6.3301 5.4641 2.866 3.732 6.3301 7.1962 5.4641 7.1962 5.4641 2 2.866 2 4.5981 4.5981 5.252 4.8535 7.8067 7.4082 4.8535 5.252 7.4082 7.8067 5.9316 6.7287 6.5422 6.9407 6.9407 6.5422 3.422 3.1951 4.042 6.8671 2.866 4.269 7.7331 4.9272 7.7331 4.9272 1.4631 2.866 1.4631 -3 1 4.5 -3 -3 -4 2.5 1 3 4 -4.5 -4.5 -5.5 -5.5 -6 3 4 2.5 4.5 -2 1.5 4 5.5 0 -1.5 -1.5 -0.5 -0.5 4.5 6 5.5 2.38 4.62 -3.9174 -4.6077 -4.6077 -3.9174 -5.3923 -6.0826 -6.0826 -5.3923 -6.475 -6.475 2.4174 3.1077 3.8923 4.5826 3.0369 2.19 1.9631 1.31 3.38 5.81 -1.81 -1.81 -0.19 -0.19 4.19 6.62 5.81 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 10 19 19 20 20 22 23 24 24 25 26 29 30 18 19 22 23 25 26 29 30 27 28 27 28 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 691 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000000000000003C7881000000000000014000001E04104000000C3CE1D80633C183C00402840224424070C20010210209088818086C888A2622C0B1998730086CD003D8E82790C0A00E00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-phenyl-N-[4-(1-piperidylsulfonyl)phenyl]morpholine-4-carbothioamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-phenyl-N-[4-(1-piperidinylsulfonyl)phenyl]-4-morpholinecarbothioamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-phenyl-<I>N</I>-(4-piperidin-1-ylsulfonylphenyl)morpholine-4-carbothioamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)morpholine-4-carbothioamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)morpholine-4-carbothioamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-phenyl-N-(4-piperidinosulfonylphenyl)morpholine-4-carbothioamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29N3O3S2/c1-18-22(19-8-4-2-5-9-19)29-17-16-26(18)23(30)24-20-10-12-21(13-11-20)31(27,28)25-14-6-3-7-15-25/h2,4-5,8-13,18,22H,3,6-7,14-17H2,1H3,(H,24,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SBSLEILIJQINBR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.16503414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(OCCN1C(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(OCCN1C(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.16503414 31 2 0 2 0 0 0 0 1 -1