44023556 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 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 12 15 7 11 16 23 13 10 12 13 12 14 8 10 30 9 31 32 11 33 34 35 36 37 38 16 15 17 18 19 21 24 20 39 22 40 21 25 41 23 26 27 42 43 44 45 46 47 28 48 29 49 29 50 51 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 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 2 8 10 30 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 5.5443 6.1334 9.2115 7.1279 7.1279 5.5443 7.1279 7.5346 6.7915 7.6279 5.9255 6.1279 7.6279 4.5981 4.5981 8.6279 3.732 3.732 9.2115 2.866 2.866 10.1577 10.1577 3.732 2 11.0238 11.0238 11.8898 11.8898 6.7902 8.0716 7.8991 7.2522 6.4271 8.1028 8.1028 5.6733 5.3358 3.732 9.0189 2.3291 4.352 3.732 3.112 1.69 1.4631 2.31 11.0238 11.0238 12.4267 12.4267 -1.5291 1.1122 -0.7856 -2.4564 -0.7244 0.0804 1.0077 1.9212 2.5904 0.1417 2.0904 -0.7244 -1.5904 -0.2244 -1.2244 -1.5904 0.2756 -1.7244 -2.3951 -1.2244 -0.2244 -2.0904 -1.0904 1.2756 -1.7244 -2.5904 -0.5904 -2.0904 -1.0904 0.4877 1.6112 2.4228 3.0052 3.092 -0.2569 0.5402 2.6568 1.8988 -2.3444 -2.9844 0.0856 1.2756 1.8956 1.2756 -1.1874 -2.0344 -2.2613 -3.2104 0.0296 -2.4004 -0.7804 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 7 14 14 15 16 17 18 19 20 22 22 23 26 27 28 12 15 16 23 12 14 10 15 17 18 19 21 20 22 21 23 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 2021.05.07 605 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016244800030600000000000005801FE00001E04000000000C1CE1DE0633D7F3081448AC03A572740283F8A965283849983DEE4CD88E26B2E4BDBF873928ECC713D8E9A798DFE2EE08000280000A01001000050000140200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-oxolanylmethyl)-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4,6-dimethyl-1,3-benzothiazol-2-yl)-<I>N</I>-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(tetrahydrofurfuryl)coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N2O3S/c1-14-10-15(2)21-20(11-14)29-23(24-21)25(13-17-7-5-9-27-17)22(26)19-12-16-6-3-4-8-18(16)28-19/h3-4,6,8,10-12,17H,5,7,9,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUNOWBFHMBRKLF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.13511374 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)SC(=N2)N(CC3CCCO3)C(=O)C4=CC5=CC=CC=C5O4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)SC(=N2)N(CC3CCCO3)C(=O)C4=CC5=CC=CC=C5O4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.13511374 29 1 0 1 0 0 0 0 1 -1