60537167 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 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 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 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 27 27 27 28 28 28 8 11 13 26 9 10 13 15 19 43 24 26 52 8 9 29 30 12 31 32 33 11 14 16 34 35 36 15 17 37 38 39 18 40 18 41 42 20 22 21 44 23 26 25 45 25 46 27 47 48 49 28 50 51 53 54 55 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 1 7 12 31 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 9.0425 10.2206 5.1547 9.0425 8.7545 4.6442 7.6337 8.0676 8.0676 9.8243 9.8243 7.4441 9.265 10.7183 8.532 10.7183 11.6243 11.6243 8.0214 7.0659 6.3328 8.244 6.5553 3.6886 7.5109 5.3772 2.9556 2 7.149 7.149 8.2724 8.0676 7.4631 6.9594 7.0575 7.9288 10.7111 7.9607 8.1956 10.7111 12.1601 12.1601 9.347 6.9279 8.8364 6.1008 3.1944 3.9715 7.6489 3.4498 2.6727 4.7822 1.8172 1.4075 2.1828 -3.3265 0.1902 1.3464 -1.0795 1.5505 3.0015 -2.203 -3.104 -1.302 -1.703 -2.703 -3.8858 -0.1046 -1.1683 0.5756 -3.2377 -1.6822 -2.7238 2.2307 1.9359 2.6161 3.2056 3.591 2.7068 3.8858 2.3214 3.387 3.0922 -1.8164 -2.5896 -3.6892 -0.682 -1.1641 -3.4992 -4.3705 -4.2724 -0.5484 0.8164 0.0548 -3.8576 -1.3701 -3.0359 1.7333 1.3315 3.3884 4.0127 2.3324 2.155 4.4902 3.7613 3.9387 3.606 3.6846 2.9094 2.4997 3 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 14 16 17 19 19 20 21 22 23 12 11 14 16 17 18 18 20 22 21 23 25 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A1008889D8864C8086032E095B1942108609600E8C9871C88008E00000040000001000000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl]amino]-N-propyl-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]-N-propylbenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(2-methyl-3,4-dihydro-2<I>H</I>-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]-<I>N</I>-propylbenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]-N-propylbenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl]amino]-N-propyl-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl]amino]-N-propyl-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H27N3O2S/c1-3-12-23-22(27)17-7-6-8-18(14-17)24-15-21(26)25-13-11-16(2)28-20-10-5-4-9-19(20)25/h4-10,14,16,24H,3,11-13,15H2,1-2H3,(H,23,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UGBYRKPKMXUPES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.18239829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H27N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC(=O)C1=CC(=CC=C1)NCC(=O)N2CCC(SC3=CC=CC=C32)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC(=O)C1=CC(=CC=C1)NCC(=O)N2CCC(SC3=CC=CC=C32)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.18239829 28 1 0 1 0 0 0 0 1 -1