(2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane

C171H175ClF9N40O26S5+ — CID 158920534

IUPAC(2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane
SMILESCC1(CN2CCc3nc(-c4ccc(OC(F)(F)F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.CC1(CN2CCc3nc(-c4ccccc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccc(Cl)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)ccc3C2)C[N+]2=CC([N+](=O)[O-])=NC2O1.C[C@]1(CN2CCc3nc(-c4cccc(F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4cccc(OC(F)(F)F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccccc4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.Cc1ccccc1-c1ccc2c(n1)CCN(C[C@@]1(C)Cn3cc([N+](=O)[O-])nc3O1)C2.S.S.S.S.S
InChIInChI=1S/2C22H20F3N5O4.C22H23N5O3.C21H20ClN5O3.C21H21FN5O3.2C21H20FN5O3.C21H21N5O3.5H2S/c1-21(13-29-11-19(30(31)32)27-20(29)34-21)12-28-9-8-18-15(10-28)4-7-17(26-18)14-2-5-16(6-3-14)33-22(23,24)25;1-21(13-29-11-19(30(31)32)27-20(29)34-21)12-28-8-7-18-15(10-28)5-6-17(26-18)14-3-2-4-16(9-14)33-22(23,24)25;1-15-5-3-4-6-17(15)19-8-7-16-11-25(10-9-18(16)23-19)13-22(2)14-26-12-20(27(28)29)24-21(26)30-22;2*1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-9-8-18-15(10-25)4-7-17(23-18)14-2-5-16(22)6-3-14;1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-8-7-18-15(10-25)5-6-17(23-18)14-3-2-4-16(22)9-14;1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-9-8-17-14(10-25)6-7-18(23-17)15-4-2-3-5-16(15)22;1-21(14-25-12-19(26(27)28)23-20(25)29-21)13-24-10-9-18-16(11-24)7-8-17(22-18)15-5-3-2-4-6-15;;;;;/h2-7,11H,8-10,12-13H2,1H3;2-6,9,11H,7-8,10,12-13H2,1H3;3-8,12H,9-11,13-14H2,1-2H3;2-7,11H,8-10,12-13H2,1H3;2-7,11,20H,8-10,12-13H2,1H3;2-6,9,11H,7-8,10,12-13H2,1H3;2-7,11H,8-10,12-13H2,1H3;2-8,12H,9-11,13-14H2,1H3;5*1H2/q;;;;+1;;;;;;;;/t;21-;22-;21-;20?,21-;2*21-;;;;;;/m.000000....../s1
InChIKeyATKPIYZPLZJIKD-UCHPBOGXSA-N
MW3573.30 g/mol
LogP27.13
Rot. Bonds33

About (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane

(2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane (PubChem CID 158920534) has the molecular formula C171H175ClF9N40O26S5+ and a molecular weight of 3573.30 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane
PubChem CID158920534
Molecular FormulaC171H175ClF9N40O26S5+
Molecular Weight3573.30 g/mol
Exact Mass3570.17
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane
SMILESCC1(CN2CCc3nc(-c4ccc(OC(F)(F)F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.CC1(CN2CCc3nc(-c4ccccc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccc(Cl)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)ccc3C2)C[N+]2=CC([N+](=O)[O-])=NC2O1.C[C@]1(CN2CCc3nc(-c4cccc(F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4cccc(OC(F)(F)F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccccc4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.Cc1ccccc1-c1ccc2c(n1)CCN(C[C@@]1(C)Cn3cc([N+](=O)[O-])nc3O1)C2.S.S.S.S.S
InChIInChI=1S/2C22H20F3N5O4.C22H23N5O3.C21H20ClN5O3.C21H21FN5O3.2C21H20FN5O3.C21H21N5O3.5H2S/c1-21(13-29-11-19(30(31)32)27-20(29)34-21)12-28-9-8-18-15(10-28)4-7-17(26-18)14-2-5-16(6-3-14)33-22(23,24)25;1-21(13-29-11-19(30(31)32)27-20(29)34-21)12-28-8-7-18-15(10-28)5-6-17(26-18)14-3-2-4-16(9-14)33-22(23,24)25;1-15-5-3-4-6-17(15)19-8-7-16-11-25(10-9-18(16)23-19)13-22(2)14-26-12-20(27(28)29)24-21(26)30-22;2*1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-9-8-18-15(10-25)4-7-17(23-18)14-2-5-16(22)6-3-14;1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-8-7-18-15(10-25)5-6-17(23-18)14-3-2-4-16(22)9-14;1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-9-8-17-14(10-25)6-7-18(23-17)15-4-2-3-5-16(15)22;1-21(14-25-12-19(26(27)28)23-20(25)29-21)13-24-10-9-18-16(11-24)7-8-17(22-18)15-5-3-2-4-6-15;;;;;/h2-7,11H,8-10,12-13H2,1H3;2-6,9,11H,7-8,10,12-13H2,1H3;3-8,12H,9-11,13-14H2,1-2H3;2-7,11H,8-10,12-13H2,1H3;2-7,11,20H,8-10,12-13H2,1H3;2-6,9,11H,7-8,10,12-13H2,1H3;2-7,11H,8-10,12-13H2,1H3;2-8,12H,9-11,13-14H2,1H3;5*1H2/q;;;;+1;;;;;;;;/t;21-;22-;21-;20?,21-;2*21-;;;;;;/m.000000....../s1
InChIKeyATKPIYZPLZJIKD-UCHPBOGXSA-N
XLogP27.13
TPSA706.57 Ų
H-Bond Donors
H-Bond Acceptors57
Rotatable Bonds33
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003573.30
LogP ≤ 527.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1057

Analyze (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane (CID 158920534) is (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane is CC1(CN2CCc3nc(-c4ccc(OC(F)(F)F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.CC1(CN2CCc3nc(-c4ccccc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccc(Cl)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)ccc3C2)C[N+]2=CC([N+](=O)[O-])=NC2O1.C[C@]1(CN2CCc3nc(-c4cccc(F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4cccc(OC(F)(F)F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.C[C@]1(CN2CCc3nc(-c4ccccc4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.Cc1ccccc1-c1ccc2c(n1)CCN(C[C@@]1(C)Cn3cc([N+](=O)[O-])nc3O1)C2.S.S.S.S.S.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane?
The InChIKey is ATKPIYZPLZJIKD-UCHPBOGXSA-N. The full InChI is InChI=1S/2C22H20F3N5O4.C22H23N5O3.C21H20ClN5O3.C21H21FN5O3.2C21H20FN5O3.C21H21N5O3.5H2S/c1-21(13-29-11-19(30(31)32)27-20(29)34-21)12-28-9-8-18-15(10-28)4-7-17(26-18)14-2-5-16(6-3-14)33-22(23,24)25;1-21(13-29-11-19(30(31)32)27-20(29)34-21)12-28-8-7-18-15(10-28)5-6-17(26-18)14-3-2-4-16(9-14)33-22(23,24)25;1-15-5-3-4-6-17(15)19-8-7-16-11-25(10-9-18(16)23-19)13-22(2)14-26-12-20(27(28)29)24-21(26)30-22;2*1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-9-8-18-15(10-25)4-7-17(23-18)14-2-5-16(22)6-3-14;1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-8-7-18-15(10-25)5-6-17(23-18)14-3-2-4-16(22)9-14;1-21(13-26-11-19(27(28)29)24-20(26)30-21)12-25-9-8-17-14(10-25)6-7-18(23-17)15-4-2-3-5-16(15)22;1-21(14-25-12-19(26(27)28)23-20(25)29-21)13-24-10-9-18-16(11-24)7-8-17(22-18)15-5-3-2-4-6-15;;;;;/h2-7,11H,8-10,12-13H2,1H3;2-6,9,11H,7-8,10,12-13H2,1H3;3-8,12H,9-11,13-14H2,1-2H3;2-7,11H,8-10,12-13H2,1H3;2-7,11,20H,8-10,12-13H2,1H3;2-6,9,11H,7-8,10,12-13H2,1H3;2-7,11H,8-10,12-13H2,1H3;2-8,12H,9-11,13-14H2,1H3;5*1H2/q;;;;+1;;;;;;;;/t;21-;22-;21-;20?,21-;2*21-;;;;;;/m.000000....../s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane?
(2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane has a molecular weight of 3573.30 g/mol, XLogP of 27.13, 33 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3,7a-dihydroimidazo[2,1-b][1,3]oxazol-4-ium;(2S)-2-[[2-(2-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-[[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-2-[[2-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[(2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-3H-imidazo[2,1-b][1,3]oxazole;(2S)-2-methyl-6-nitro-2-[[2-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;2-methyl-6-nitro-2-[[2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole;sulfane is sourced from PubChem (CID 158920534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).