52387287 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 7 7 7 7 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 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 18 21 10 7 9 10 5 13 16 6 19 8 12 25 15 26 27 14 28 29 11 13 30 31 32 33 34 35 36 17 18 37 38 39 19 20 21 40 41 22 23 42 43 24 44 24 45 46 1 1 2 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 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 7 3 8 12 25 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 9.9484 5.6103 7.2566 4.6783 5.2619 4.6783 7.9244 7.6138 7.5673 6.2781 5.9674 8.903 4.9889 8.5458 8.2816 3.732 9.2878 8.9541 3.732 2.866 10.1547 2.866 2 2 8.1171 7.0669 7.2312 7.5467 6.9534 5.988 6.5812 9.0308 9.5096 8.7751 4.9684 4.3751 7.8202 8.6957 8.7431 9.2219 8.645 2.866 10.7206 2.866 1.4631 1.4631 2.9876 1.5624 1.0243 -1.2892 -2.0939 -2.8986 0.28 -0.6705 1.9748 0.8181 -0.1324 0.4862 -0.3386 2.181 -1.4148 -1.5939 1.5106 3.0939 -2.5939 -1.0939 2.0091 -3.0939 -1.5939 -2.5939 0.8693 -0.3785 -1.1584 2.5945 2.0622 -0.7521 -0.2198 -0.1204 0.6141 1.0929 0.281 -0.2513 -1.8289 -1.8763 -1.0007 0.8941 3.6314 -0.4739 1.756 -3.7139 -1.2839 -2.9039 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 7 14 14 16 16 17 19 20 22 23 18 21 5 16 6 19 3 17 18 19 20 21 22 23 24 24 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 4 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 00000371E07BA00040000000000000000000000000016240000030000000000000005801FC00001E04080000000C28C5DE04B2C1B3080008AE0325725400830484219A1058D8393874980860AAE0D191942008608600E8C8071000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-N-[(1R)-1-methylpropyl]-N-(3-thienylmethyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzotriazolyl)-N-[(2R)-butan-2-yl]-N-(3-thiophenylmethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-<I>N</I>-[(2<I>R</I>)-butan-2-yl]-<I>N</I>-(thiophen-3-ylmethyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-N-[(2R)-butan-2-yl]-N-(thiophen-3-ylmethyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-N-[(2R)-butan-2-yl]-N-(thiophen-3-ylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-N-[(1R)-1-methylpropyl]-N-(3-thenyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H22N4OS/c1-3-14(2)21(12-15-9-11-24-13-15)18(23)8-10-22-17-7-5-4-6-16(17)19-20-22/h4-7,9,11,13-14H,3,8,10,12H2,1-2H3/t14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PTUQHVMEKORYOX-CQSZACIVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.15143251 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H22N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)N(CC1=CSC=C1)C(=O)CCN2C3=CC=CC=C3N=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H](C)N(CC1=CSC=C1)C(=O)CCN2C3=CC=CC=C3N=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.15143251 24 1 1 0 0 0 0 0 1 -1