70702459 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 16 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 11 17 14 16 14 7 13 14 12 17 17 45 46 8 9 22 10 23 24 11 25 26 12 27 28 12 15 29 30 18 31 32 19 20 21 33 34 35 36 37 38 39 40 41 42 43 44 1 1 1 1 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 7 4 8 9 22 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 9.0084 3.732 4.5981 5.4641 9.0084 10.592 6.3301 6.3301 7.1962 7.1962 8.0622 8.0622 5.4641 4.5981 4.5981 2.866 9.592 4.5981 2 2.366 3.366 5.7932 5.7196 6.1181 7.5947 6.7976 6.7976 7.5947 6.0747 5.6762 3.9875 4.386 5.2181 4.5981 3.9781 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 10.902 10.902 -0.4453 -0.25 -1.75 -0.25 -2.0547 -1.25 -0.75 -1.75 -0.25 -2.25 -0.75 -1.75 0.75 -0.75 1.25 -0.75 -1.25 2.25 -1.25 0.116 -1.616 -1.06 -1.6423 -2.3326 0.2249 0.2249 -2.725 -2.725 0.6423 1.3326 1.3577 0.6674 2.25 2.87 2.25 -0.7131 -1.56 -1.7869 0.426 0.653 -0.194 -1.926 -2.153 -1.306 -1.7869 -0.7131 8 8 8 8 6 8 1 1 5 5 7 11 11 17 12 17 4 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 372 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 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 00000371E0733000400000000000000000000000000160000000300000000000000058018000001E04100000000C6CC1D604039913481408AC0104607C0000F0A96108390018143840088020026090018C0000208602C848231000000000000000000000000001000040000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propyl-carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl <I>N</I>-[(6<I>S</I>)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-<I>N</I>-propylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(6S)-2-azanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propyl-carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propyl-carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H25N3O2S/c1-5-8-18(14(19)20-15(2,3)4)10-6-7-11-12(9-10)21-13(16)17-11/h10H,5-9H2,1-4H3,(H2,16,17)/t10-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HWGPCRLJIBECHV-JTQLQIEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(C1CCC2=C(C1)SC(=N2)N)C(=O)OC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN([C@H]1CCC2=C(C1)SC(=N2)N)C(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.16674822 21 1 1 0 0 0 0 0 1 -1