56479567 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 56 57 58 59 60 61 62 8 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 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 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 28 29 30 30 31 31 32 15 18 20 29 32 11 13 15 14 18 44 17 20 49 18 19 50 10 11 14 33 12 34 35 36 37 13 38 39 40 41 42 43 16 17 45 46 47 48 21 22 23 24 51 25 52 27 53 26 54 26 55 28 29 56 57 58 59 30 31 60 32 61 62 2 2 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 9 10 11 14 33 3 1 23 20 53 27 56 29 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 7.1962 4.5981 8.9282 12.4398 8.0622 6.3301 9.7942 5.4641 7.1962 8.0622 7.1962 8.9282 8.9282 6.3301 8.0622 8.9282 8.9282 5.4641 4.5981 9.7942 4.5981 3.732 10.6603 3.732 2.866 2.866 10.6603 2 11.5263 11.6308 12.609 13.109 6.6592 8.4607 7.6636 6.5856 6.9841 9.5388 9.1403 9.1403 9.5388 5.7196 6.1181 6.8671 9.5388 9.1403 8.3176 8.7162 10.3312 6.001 5.135 3.732 11.1972 3.732 2.3291 10.1233 2.31 1.4631 1.69 11.1701 12.8611 13.7256 -1.1488 3.3512 -4.1488 -5.242 0.3512 3.3512 -2.6488 4.8512 1.8512 2.3512 0.8512 1.8512 0.8512 2.3512 -0.6488 -1.1488 -2.1488 3.8512 5.3512 -3.6488 6.3512 4.8512 -4.1488 6.8512 5.3512 6.3512 -5.1488 6.8512 -5.6488 -6.6433 -6.8512 -5.9852 1.5412 2.8262 2.8262 0.9589 0.2686 1.7436 2.4338 0.2686 0.9589 2.4589 1.7686 3.6612 -1.2564 -0.5662 -2.0411 -2.7314 -2.3388 5.1612 6.6612 4.2312 -3.8388 7.4712 5.0412 -5.4588 7.3882 7.1612 6.3143 -7.0582 -7.4176 -5.9204 8 8 3 8 8 8 8 8 8 8 8 8 4 4 9 19 19 21 22 24 25 29 30 31 29 32 14 21 22 24 25 26 26 30 31 32 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 660 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001200000003C400000000000000001C000001E00100000000D0CE1980633C483C004408802AD52D0008208002522000888810E6CC88C263AC4F59B863928ECD613C8E9A79880000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(2-furyl)-N-[3-oxo-3-[3-[(p-tolylcarbamoylamino)methyl]-1-piperidyl]propyl]prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(2-furanyl)-N-[3-[3-[[[(4-methylanilino)-oxomethyl]amino]methyl]-1-piperidinyl]-3-oxopropyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(furan-2-yl)-<I>N</I>-[3-[3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-3-oxopropyl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(furan-2-yl)-N-[3-[3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-3-oxopropyl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(furan-2-yl)-N-[3-[3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-3-oxidanylidene-propyl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(2-furyl)-N-[3-keto-3-[3-[(p-tolylcarbamoylamino)methyl]piperidino]propyl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H30N4O4/c1-18-6-8-20(9-7-18)27-24(31)26-16-19-4-2-14-28(17-19)23(30)12-13-25-22(29)11-10-21-5-3-15-32-21/h3,5-11,15,19H,2,4,12-14,16-17H2,1H3,(H,25,29)(H2,26,27,31)/b11-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFRJCZISELBNPL-ZHACJKMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.22670545 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NC(=O)NCC2CCCN(C2)C(=O)CCNC(=O)C=CC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NC(=O)NCC2CCCN(C2)C(=O)CCNC(=O)/C=C/C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.22670545 32 1 0 1 1 1 0 0 1 -1