70789797 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 16 8 8 8 7 7 7 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 2 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 22 23 23 23 25 25 25 26 28 28 28 3 4 6 15 26 27 24 9 12 21 27 24 27 52 10 14 29 11 30 31 13 32 33 13 34 35 36 37 38 39 40 16 17 18 41 19 42 20 43 20 44 21 26 23 24 25 45 28 46 47 48 49 50 51 53 54 55 2 2 1 1 1 1 2 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 6 10 14 29 3 1 22 23 24 25 45 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 3 2.5 4 2 2.6865 3 3.809 4.0878 3.866 3.866 3 2.134 2.134 4.732 3 2.134 3.866 2.134 3.866 3 3 4.2688 3.8621 3.681 5.2634 2.191 3.5 4.4499 3.866 4.4766 4.0781 3.3985 2.6015 1.5234 1.9219 1.9219 1.5234 4.422 5.269 5.042 1.597 4.403 1.597 4.403 4.521 3.3481 3.4314 5.3282 5.88 5.1986 1.6013 4.7044 3.9483 4.8143 4.9515 3.3965 -2.1424 3.3965 3.3965 -3.9694 4.3965 -1.1913 -2.9514 4.8965 5.8965 6.3965 4.8965 5.8965 4.3965 2.3965 1.8965 1.8965 0.8965 0.8965 0.3965 -0.6035 -4.6739 -5.5875 -3.8649 -4.5694 -1.1913 -2.1424 -6.3965 4.2765 5.7888 6.4791 6.8714 6.8714 5.0042 4.3139 6.4791 5.7888 3.8596 4.0865 4.9334 2.2065 2.2065 0.5865 0.5865 -4.1075 -5.2408 -6.0335 -5.186 -4.5046 -3.9528 -0.9997 -2.8866 -6.7609 -6.8981 -6.0321 8 8 8 8 3 8 8 8 8 8 8 8 3 2 2 7 7 9 15 15 16 17 18 19 21 22 26 27 21 27 14 16 17 18 19 20 20 26 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 629 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000001600000003C400000000000000001C000001E04104000000D28C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-[4-[4-[(2-methyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-yl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-[4-[4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl]-2-thiazolyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-<I>N</I>-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-[4-[4-(2-methylpiperidino)sulfonylphenyl]thiazol-2-yl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N3O3S2/c1-4-14(2)19(24)22-20-21-18(13-27-20)16-8-10-17(11-9-16)28(25,26)23-12-6-5-7-15(23)3/h8-11,13-15H,4-7,12H2,1-3H3,(H,21,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AANBGHBRMFHUNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.14938408 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.14938408 28 2 0 2 0 0 0 0 1 -1