17593914 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 16 16 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 12 14 21 22 13 18 9 10 11 12 15 7 8 12 28 9 29 30 10 31 32 33 34 35 36 13 37 38 39 40 15 16 17 19 41 20 42 21 43 44 20 45 46 47 48 23 24 25 49 26 50 27 51 27 52 53 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 53 4.6783 12.7619 10.7619 8.2619 4.6783 6.2619 6.7619 6.7619 7.7619 7.7619 9.2619 5.2619 9.7619 3.732 3.732 2.866 2.866 11.2619 2 2 12.2619 13.7619 14.2619 14.2619 15.2619 15.2619 15.7619 5.9519 6.1793 6.8695 6.8695 6.1793 7.6542 8.3445 8.3445 7.6542 9.8445 9.1542 9.1793 9.8695 2.866 2.866 10.6793 11.3695 1.4631 1.4631 12.8445 12.1542 13.9519 13.9519 15.5719 15.5719 16.3819 2.0368 -1.366 0.366 1.232 0.4273 1.232 0.366 2.0981 0.366 2.0981 1.232 1.232 0.366 1.732 0.7321 2.232 0.2321 -0.5 1.732 0.7321 -0.5 -1.366 -2.232 -0.5 -2.232 -0.5 -1.366 1.769 0.154 -0.2446 2.7087 2.3101 -0.2446 0.154 2.3101 2.7087 1.4441 1.8426 0.154 -0.2446 2.8521 -0.3879 -0.7121 -1.1106 2.042 0.4221 -0.2879 0.1106 -2.769 0.0369 -2.769 0.0369 -1.366 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 14 14 15 16 17 19 22 22 23 24 25 26 12 14 12 15 15 16 17 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20006000000000000000000000000001600000003C608000000000005801F400001E04000000000D08E5D606B0C1B3081408A4012462440083F0A0610A3848983C3864980A20A2E09191872008608000F8C8071000000A00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[2-(2-phenylsulfanylethoxy)ethyl]-4-piperidyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[2-[2-(phenylthio)ethoxy]ethyl]-4-piperidinyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-4-yl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-4-yl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-4-yl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[2-[2-(phenylthio)ethoxy]ethyl]-4-piperidyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26N2OS2/c1-2-6-19(7-3-1)26-17-16-25-15-14-24-12-10-18(11-13-24)22-23-20-8-4-5-9-21(20)27-22/h1-9,18H,10-17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JAJPVHZBJVFUHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.14865580 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26N2OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=NC3=CC=CC=C3S2)CCOCCSC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=NC3=CC=CC=C3S2)CCOCCSC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.14865580 27 0 0 0 0 0 0 0 1 -1