644597 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 16 16 16 8 8 8 7 7 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 2 3 3 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 26 26 26 29 29 30 4 5 7 18 25 26 28 29 27 13 14 10 24 45 24 25 25 27 28 48 28 30 15 31 32 16 33 34 17 35 36 17 37 38 39 40 19 20 21 41 22 42 23 43 23 44 24 27 46 47 30 49 50 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 4.7589 3.6711 3.618 5.7589 3.7589 2.4955 4.7589 5.5679 3.9499 5.2589 3.8968 2.309 5.6249 3.8929 5.6249 3.8929 4.7589 4.7589 5.6249 3.8929 5.6249 3.8929 4.7589 4.7589 4.2589 4.0778 3.4901 3.309 2.809 2 5.837 6.2355 3.2823 3.6808 6.2355 5.837 3.6808 3.2823 5.1574 4.3604 6.1619 3.3559 6.1619 3.3559 6.1576 4.5085 4.5918 4.5134 2.809 1.4103 4.1659 -2.182 -6.5781 4.1659 4.1659 -3.8 5.1659 -0.4219 -0.4219 -1.3729 -4.8181 -5.6271 5.6659 5.6659 6.6659 6.6659 7.1659 3.1659 2.6659 2.6659 1.6659 1.6659 1.1659 0.1659 -1.3729 -3.0955 -3.9045 -5.6271 -7.1659 -6.5781 5.0833 5.7736 5.7736 5.0833 6.5582 7.2485 7.2485 6.5582 7.6409 7.6409 2.9759 2.9759 1.3559 1.3559 -0.2303 -3.5415 -2.7488 -4.8829 -7.7859 -6.7697 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 9 10 12 12 18 18 19 20 21 22 29 28 29 10 24 24 25 25 28 30 19 20 21 22 23 23 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 677 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000600000000000000000000000000162C000003C400000000000000001F000001E04184000000C00C5DB04BD9196EB100AAE0233777470D2F0BBF10AB95DE83C3824988828A28099118420086899028888271080000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-[4-(1-piperidylsulfonyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-[4-(1-piperidinylsulfonyl)phenyl]-1H-1,2,4-triazol-3-yl]thio]-N-(2-thiazolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1<I>H</I>-1,2,4-triazol-3-yl]sulfanyl]-<I>N</I>-(1,3-thiazol-2-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-piperidinosulfonylphenyl)-1H-1,2,4-triazol-3-yl]thio]-N-thiazol-2-yl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20N6O3S3/c25-15(20-17-19-8-11-28-17)12-29-18-21-16(22-23-18)13-4-6-14(7-5-13)30(26,27)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10,12H2,(H,19,20,25)(H,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 STBDGRDQNSSTBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.07590204 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20N6O3S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=NN3)SCC(=O)NC4=NC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=NN3)SCC(=O)NC4=NC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.07590204 30 0 0 0 0 0 0 0 1 -1