649023 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 50 51 52 53 54 55 16 8 8 8 7 7 7 7 6 6 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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 28 29 29 30 30 31 14 18 15 23 28 24 28 9 10 13 11 12 14 15 16 42 14 17 11 32 33 12 34 35 36 37 38 39 15 40 41 19 43 44 18 20 45 21 22 26 27 23 46 25 47 24 25 48 29 49 30 50 51 52 31 53 31 54 55 1 1 2 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 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 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 50 51 52 53 54 55 6.4617 10.8964 16.1727 16.1727 9.1643 7.4323 11.7624 5.6527 9.1643 8.2983 8.2983 7.4323 10.0303 6.5662 10.8964 12.6284 4.9836 5.4836 13.4944 3.989 14.3605 13.4944 15.2265 15.2265 14.3605 3.5823 3.4013 16.7563 2.5878 2.4067 2 9.7749 9.3764 7.8998 8.6968 8.6968 7.8998 6.8217 7.2202 9.6318 10.4289 11.7624 13.0269 12.2299 5.2314 14.3605 12.9575 14.3605 3.9467 3.6534 17.2172 17.2172 2.3356 2.0423 1.3834 2.1433 0.6488 -0.5465 -2.1559 -0.3512 0.6488 -0.8512 0.742 0.6488 -0.8512 1.1488 -0.3512 -0.8512 1.1488 -0.3512 -0.3512 1.4852 2.3512 -0.8512 1.3807 -0.3512 -1.8512 -0.8512 -1.8512 -2.3512 0.4671 2.1897 -1.3512 0.3626 2.0852 1.1716 0.5411 1.2314 -1.3262 -1.3262 1.6237 1.6237 -0.2436 -0.9338 -1.3262 -1.3262 -1.4712 0.1237 0.1237 2.9176 0.2688 -2.1612 -2.9712 -0.0345 2.7561 -1.7659 -0.9365 -0.2038 2.5867 1.1068 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 17 19 19 20 20 21 22 23 24 26 27 29 30 14 18 14 17 18 21 22 26 27 23 25 24 25 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004000000000000000000000000001624000003C608000000000004801D000001E04100000000C0CC5DE07B19F93C81408AC032572740082F8A9612A380988B4BEAC989D66A2A4B93BB4302A6CD6138EA827B0D0920E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenylthiazol-2-yl)piperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-2-thiazolyl)-1-piperazinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-phenylthiazol-2-yl)piperazino]-N-piperonyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24N4O3S/c28-22(24-13-17-6-7-20-21(12-17)30-16-29-20)14-26-8-10-27(11-9-26)23-25-19(15-31-23)18-4-2-1-3-5-18/h1-7,12,15H,8-11,13-14,16H2,(H,24,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WQNRABNOJWBXPJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.15691181 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24N4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=CS4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=CS4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.15691181 31 0 0 0 0 0 0 0 1 -1