25533875 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 16 16 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 14 14 14 14 15 15 15 17 17 17 18 19 19 20 20 21 10 13 18 21 16 11 13 13 16 32 7 8 12 22 9 23 24 10 25 26 11 27 28 11 29 30 31 15 16 35 36 17 33 34 18 37 38 19 20 39 21 40 41 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 6 7 12 8 22 2 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 5.5443 10.2212 7.1279 5.5443 7.1279 2.866 2.866 3.732 3.732 4.5981 4.5981 2 6.1279 8.6279 9.1279 7.6279 10.1279 10.6279 11.6224 11.8303 10.9643 2.866 2.2554 2.654 4.1306 3.3335 3.3335 4.1306 2.31 1.4631 1.69 7.4379 8.5453 9.2356 9.2105 8.5202 10.7105 10.0202 12.0373 12.3967 10.8995 2.3951 -1.9212 -0.1417 0.7856 1.5904 2.0904 1.0904 2.5904 0.5904 2.0904 1.0904 2.5904 1.5904 0.7244 -0.1417 0.7244 -0.1417 -1.0077 -1.1122 -2.0904 -2.5904 2.7104 1.198 0.5078 3.0653 3.0653 0.1154 0.1154 3.1273 2.9004 2.0534 2.1273 -0.3537 -0.7523 0.9364 1.3349 0.0704 0.4689 -0.6515 -2.3426 -3.207 8 8 8 8 8 8 5 8 8 8 8 1 1 2 2 4 4 6 10 18 19 20 10 13 18 21 11 13 12 11 19 20 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200060000000000000000000000000016240000030000000000000005801E000001E04100000000D0885D600B39192C81008AC012572740003F0A961083949981D304088882032E0991084000028910268C8271888808E00000000000000001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-(2-thienyl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-thiophen-2-ylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(6<I>R</I>)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-thiophen-2-ylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-thiophen-2-ylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-thiophen-2-yl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-(2-thienyl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2OS2/c1-11-7-8-13-14(10-11)21-16(17-13)18-15(19)6-2-4-12-5-3-9-20-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,18,19)/t11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PYCKDHFYRHLWIL-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.10170561 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N2OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)SC(=N2)NC(=O)CCCC3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CCC2=C(C1)SC(=N2)NC(=O)CCCC3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.10170561 21 1 1 0 0 0 0 0 1 -1