2838572 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 16 8 7 7 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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 16 19 10 7 9 11 10 13 14 6 7 10 20 8 21 22 23 24 9 25 26 27 28 12 29 30 15 16 17 31 32 18 33 34 19 35 36 37 38 39 40 41 42 43 1 1 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 6 7 10 20 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 6.5468 2 4.5981 2.866 3.732 4.5981 3.732 5.4641 5.4641 2.866 4.5981 5.4641 2 3.732 6.3776 5.5686 2 3.732 7.0468 3.732 4.9966 4.1996 3.1215 3.52 6.0747 5.6762 5.6762 6.0747 3.9875 4.386 1.3894 1.788 3.9441 4.3426 6.5066 5.1079 2.62 2 1.38 4.352 3.732 3.112 7.6634 -3.6012 0.6012 -0.8988 2.1012 0.6012 1.1012 -0.3988 0.6012 -0.3988 1.1012 -1.8988 -2.3988 2.6012 2.6012 -1.992 -3.3933 3.6012 3.6012 -2.7352 1.4512 1.5762 1.5762 -0.2911 -0.9814 0.4936 1.1838 -0.9814 -0.2911 -1.7911 -2.4814 2.7089 2.0186 2.0186 2.7089 -1.3856 -3.8082 3.6012 4.2212 3.6012 3.6012 4.2212 3.6012 -2.6704 8 8 3 8 8 8 1 1 5 12 12 15 16 19 20 15 16 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 294 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07320004000000000000000000000000001200000002C0000000000000000018000001E04000000000D00C5D804B201830000088C022152100083008020081048881908048808201A20C101040008400600A000001801000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 N,N-diethyl-1-(3-thienylmethyl)piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 N,N-diethyl-1-(3-thiophenylmethyl)-3-piperidinecarboxamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 N,N-diethyl-1-(thiophen-3-ylmethyl)piperidine-3-carboxamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 N,N-diethyl-1-(thiophen-3-ylmethyl)piperidine-3-carboxamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N,N-diethyl-1-(3-thenyl)nipecotamide InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C15H24N2OS/c1-3-17(4-2)15(18)14-6-5-8-16(11-14)10-13-7-9-19-12-13/h7,9,12,14H,3-6,8,10-11H2,1-2H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 CEVZKGVNGGYUKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 280.160934 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C15H24N2OS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 280.42886 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCN(CC)C(=O)C1CCCN(C1)CC2=CSC=C2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCN(CC)C(=O)C1CCCN(C1)CC2=CSC=C2 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 51.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 280.160934 19 1 0 1 0 0 0 0 1 1