66377048 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 16 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 15 16 17 17 18 19 20 21 21 19 20 12 17 14 17 16 8 16 27 18 19 21 35 36 9 11 22 10 13 12 23 24 25 26 14 15 28 15 29 18 30 31 20 21 32 33 34 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 8 5 9 11 22 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 4.6989 11.924 11.924 6.6476 7.5136 4.868 2.6166 8.3797 9.2457 10.1117 8.3797 10.9777 9.2457 10.9777 10.1117 6.6476 12.5076 5.7816 4.1989 5.6771 3.2044 8.3797 10.1117 8.9997 8.3797 7.7597 7.5136 8.7088 10.1117 12.9684 12.9684 6.1378 3.3753 2.6471 2 2.8688 -1.1488 0.3584 -1.2511 1.5536 0.0536 0.4604 -0.9872 0.5536 0.0536 0.5536 1.5536 0.0536 -0.9464 -0.9464 -1.4464 0.5536 -0.4464 0.0536 -0.2828 -0.9409 -0.1782 -0.0664 1.1736 1.5536 2.1736 1.5536 -0.5664 -1.2564 -2.0664 -0.8611 -0.0316 -1.3557 0.4178 0.0936 -0.9224 -1.5536 8 8 8 8 3 8 8 8 8 8 8 8 1 1 6 6 8 9 9 10 12 13 14 18 19 20 18 19 11 10 13 12 14 15 15 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 385 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C073300040000000000000000000000000016240000030000000000000004801C000001E04100000000C2CC5DE07B28F92C81408AC032572540082F8A0672A380888959EACC81D6622A4B13BB4302A64D611AEA887B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-<I>N</I>-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15N3O3S/c1-8(9-2-3-11-12(4-9)20-7-19-11)16-14(18)10-6-21-13(5-15)17-10/h2-4,6,8H,5,7,15H2,1H3,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PTZRMMLDYVHYOA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.08341252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC2=C(C=C1)OCO2)NC(=O)C3=CSC(=N3)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC2=C(C=C1)OCO2)NC(=O)C3=CSC(=N3)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.08341252 21 1 0 1 0 0 0 0 1 -1