61038903 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 16 8 8 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 18 20 10 14 41 21 7 8 10 16 21 38 11 12 22 9 23 24 14 25 26 13 27 28 29 30 31 32 15 17 33 34 16 35 18 19 36 19 37 21 39 40 1 1 2 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 2 1 1 1 1 1 2 2 1 1 1 1 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 8.0901 4.5981 2 9.8602 3.732 8.0901 2.866 3.732 2.866 4.5981 2 2.866 5.4641 2.866 6.3301 7.1962 5.4641 7.1962 6.3301 8.9962 8.9962 2.866 4.3426 3.9441 2.2554 2.654 2.31 1.4631 1.69 2.246 2.866 3.486 3.4766 3.0781 6.3301 4.9272 6.3301 8.0829 9.607 9.2052 2 0.4747 -2.56 1.94 -1.5842 -1.06 -1.5947 -1.56 -0.06 0.44 -1.56 -1.06 -2.56 -1.06 1.44 -1.56 -1.06 -0.06 -0.06 0.44 -0.0392 -1.0808 -0.94 -0.1677 0.5226 0.5477 -0.1426 -0.5231 -0.75 -1.5969 -2.56 -3.18 -2.56 1.3323 2.0226 -2.18 0.25 1.06 -2.2146 -0.1453 0.5445 2.56 8 8 8 8 8 8 13 13 15 16 17 18 15 17 16 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 389 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330004000000000000000000000000000000000003C4000000000000000B10000001E04100800000C28E5D806B2C183C00208880225525000820000250A1008881D0864C8083032E09591846108629600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-hydroxypropyl)-N-isopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-hydroxypropyl)-3-oxo-N-propan-2-yl-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-hydroxypropyl)-3-oxo-<I>N</I>-propan-2-yl-4<I>H</I>-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-hydroxypropyl)-3-oxo-N-propan-2-yl-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-oxidanylidene-N-(3-oxidanylpropyl)-N-propan-2-yl-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-hydroxypropyl)-N-isopropyl-3-keto-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20N2O3S/c1-10(2)17(6-3-7-18)15(20)11-4-5-13-12(8-11)16-14(19)9-21-13/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H,16,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QMZPZROMFLIETI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11946368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(CCCO)C(=O)C1=CC2=C(C=C1)SCC(=O)N2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(CCCO)C(=O)C1=CC2=C(C=C1)SCC(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11946368 21 0 0 0 0 0 0 0 1 -1