56496324 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 16 8 8 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 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 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 15 16 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 17 24 15 20 16 21 11 10 11 14 17 25 8 9 30 31 11 32 33 13 34 35 12 36 37 15 18 17 38 39 19 40 41 16 22 23 42 43 44 45 21 46 47 48 49 23 50 51 25 26 27 28 52 29 53 29 54 55 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 54 55 4.9718 10.2989 10.2989 8.539 7.673 4.1671 6.8069 6.8069 5.9409 8.539 7.673 8.539 5.9409 6.8069 9.405 9.405 5.0749 7.673 5.9409 11.205 11.205 8.539 7.673 4 3.5 3.5 2.5 2.5 2 7.019 7.4175 6.5949 6.1963 5.7288 5.3303 8.751 9.1496 6.153 6.5515 7.2054 6.4084 7.136 5.6309 5.404 6.2509 11.4141 11.8159 11.8159 11.4141 8.539 7.136 3.81 2.19 2.19 1.38 -3.9741 2.98 5.0493 0.0146 1.5146 -2.5802 -0.9854 0.0146 -1.4854 2.0146 0.5146 3.0146 -2.4854 2.0146 3.5146 4.5146 -2.9854 3.5146 1.5146 3.4938 4.5355 5.0146 4.5146 -4.1833 -3.3173 -5.0493 -3.3173 -5.0493 -4.1833 -1.568 -0.8777 0.5973 -0.093 -0.9027 -1.593 1.432 2.1223 -3.068 -2.3777 2.4896 2.4896 3.2046 2.0516 1.2046 0.9777 2.9101 3.5999 4.4294 5.1192 5.6346 4.8246 -5.5862 -2.7803 -5.5862 -4.1833 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 12 12 15 16 18 22 24 24 25 26 27 28 17 24 17 25 15 18 16 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 534 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000034608000000000005891F400001E04000000000C0CE1DE0632C7B3081408AC032572540083F8A0612A3848983D3EEC980D26B2E4B19B86382AE6C611EAE807B8C8300E00000100000841000000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-<I>N</I>-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-<I>N</I>-ethylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26N2O3S/c1-2-25(16-17-8-7-10-19-23(17)28-15-14-27-19)22(26)13-6-5-12-21-24-18-9-3-4-11-20(18)29-21/h3-4,7-11H,2,5-6,12-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HSOKVDYLPSCVCX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.16641387 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C2C(=CC=C1)OCCO2)C(=O)CCCCC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C2C(=CC=C1)OCCO2)C(=O)CCCCC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.16641387 29 0 0 0 0 0 0 0 1 -1