60363106 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 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 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 3 4 4 5 5 5 6 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 14 17 8 5 7 8 14 18 11 12 26 8 9 27 28 13 29 30 10 31 32 14 33 34 35 36 37 38 39 40 15 16 19 41 20 42 18 22 23 21 43 21 44 45 24 46 25 47 25 48 49 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 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 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 4.6783 7.7619 9.2619 4.6783 9.7619 7.7619 9.7619 8.2619 6.7619 6.2619 9.2619 10.7619 10.7619 5.2619 11.2619 11.2619 3.732 3.732 12.2619 12.2619 12.7619 2.866 2.866 2 2 9.1419 8.3445 7.6542 9.1793 9.8695 6.1793 6.8695 6.8445 6.1542 9.7988 8.9519 8.7249 10.7619 11.3819 10.7619 10.9519 10.9519 12.5719 12.5719 13.3819 2.866 2.866 1.4631 1.4631 2.0368 -1.366 -0.5 0.4273 0.366 0.366 -1.366 -0.5 0.366 1.232 1.232 0.366 -1.366 1.232 -2.232 -0.5 1.732 0.7321 -2.232 -0.5 -1.366 2.232 0.2321 1.732 0.7321 0.366 0.5781 0.9766 -1.5781 -1.9766 0.154 -0.2446 1.4441 1.8426 1.542 1.769 0.9221 -0.254 0.366 0.986 -2.769 0.0369 -2.769 0.0369 -1.366 2.8521 -0.3879 2.042 0.4221 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 13 13 15 16 17 17 18 19 20 22 23 24 14 17 14 18 15 16 19 20 18 22 23 21 21 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 422 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C28C1DE0432C1B3081008AC032572540083F0A0610A3848983D3864980820B2E09191842008608600E8C8071881000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-benzyl-N-isopropyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-(phenylmethyl)-N-propan-2-ylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-<I>N</I>-benzyl-<I>N</I>-propan-2-ylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-benzyl-N-propan-2-ylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-(phenylmethyl)-N-propan-2-yl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-benzyl-N-isopropyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N2OS/c1-16(2)23(15-17-9-4-3-5-10-17)21(24)14-8-13-20-22-18-11-6-7-12-19(18)25-20/h3-7,9-12,16H,8,13-15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UQFSEBUWTRVIMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.16093457 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CC1=CC=CC=C1)C(=O)CCCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CC1=CC=CC=C1)C(=O)CCCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.16093457 25 0 0 0 0 0 0 0 1 -1