2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one

C139H167FN24O36S7 — CID 157056290

IUPAC2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one
SMILESCOc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(N)=O)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](CN1c2nc(-c3ncco3)n(C)c2C(=O)N(C(C)(C)CC#N)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](CN1c2nc(-c3ncco3)n(C)c2C(=O)N(CCN2CCCS2(=O)=O)S1(=O)=O)OC1CCOCC1.COc1ccccc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](Cc1nn(C(C)(C)C(=O)O)c(=O)c2c1nc(-c1ncco1)n2C)OC1CCCCC1
InChIInChI=1S/C28H33FN4O7S2.C28H34N6O6S.C28H33N5O6.C28H33N3O8S2.C27H34N6O9S2/c1-16-22-25(34)33(28(2,3)27(30)35)42(36,37)32(26(22)41-23(16)24-31-12-13-39-24)15-21(40-18-8-6-5-7-9-18)19-14-17(29)10-11-20(19)38-4;1-28(2,14-15-29)34-27(35)23-24(31-25(32(23)3)26-30-16-17-39-26)33(41(34,36)37)18-22(40-19-10-6-5-7-11-19)20-12-8-9-13-21(20)38-4;1-28(2,27(35)36)33-26(34)23-22(30-24(32(23)3)25-29-14-15-38-25)19(31-33)16-21(39-17-10-6-5-7-11-17)18-12-8-9-13-20(18)37-4;1-17-22-25(32)31(28(2,3)27(33)34)41(35,36)30(26(22)40-23(17)24-29-14-15-38-24)16-21(39-18-10-6-5-7-11-18)19-12-8-9-13-20(19)37-4;1-30-23-24(29-25(30)26-28-10-16-41-26)33(44(37,38)32(27(23)34)13-12-31-11-5-17-43(31,35)36)18-22(42-19-8-14-40-15-9-19)20-6-3-4-7-21(20)39-2/h10-14,18,21H,5-9,15H2,1-4H3,(H2,30,35);8-9,12-13,16-17,19,22H,5-7,10-11,14,18H2,1-4H3;8-9,12-15,17,21H,5-7,10-11,16H2,1-4H3,(H,35,36);8-9,12-15,18,21H,5-7,10-11,16H2,1-4H3,(H,33,34);3-4,6-7,10,16,19,22H,5,8-9,11-15,17-18H2,1-2H3/t21-;22-;2*21-;22-/m00000/s1
InChIKeyAAUJEBAQRDSSNR-JZVDEHJWSA-N
MW2993.46 g/mol
LogP20.08
Rot. Bonds46

About 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one

2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one (PubChem CID 157056290) has the molecular formula C139H167FN24O36S7 and a molecular weight of 2993.46 g/mol. Its IUPAC name is 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one.

Molecular Properties

Compound Name2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one
PubChem CID157056290
Molecular FormulaC139H167FN24O36S7
Molecular Weight2993.46 g/mol
Exact Mass2991.00
IUPAC Name2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one
SMILESCOc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(N)=O)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](CN1c2nc(-c3ncco3)n(C)c2C(=O)N(C(C)(C)CC#N)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](CN1c2nc(-c3ncco3)n(C)c2C(=O)N(CCN2CCCS2(=O)=O)S1(=O)=O)OC1CCOCC1.COc1ccccc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](Cc1nn(C(C)(C)C(=O)O)c(=O)c2c1nc(-c1ncco1)n2C)OC1CCCCC1
InChIInChI=1S/C28H33FN4O7S2.C28H34N6O6S.C28H33N5O6.C28H33N3O8S2.C27H34N6O9S2/c1-16-22-25(34)33(28(2,3)27(30)35)42(36,37)32(26(22)41-23(16)24-31-12-13-39-24)15-21(40-18-8-6-5-7-9-18)19-14-17(29)10-11-20(19)38-4;1-28(2,14-15-29)34-27(35)23-24(31-25(32(23)3)26-30-16-17-39-26)33(41(34,36)37)18-22(40-19-10-6-5-7-11-19)20-12-8-9-13-21(20)38-4;1-28(2,27(35)36)33-26(34)23-22(30-24(32(23)3)25-29-14-15-38-25)19(31-33)16-21(39-17-10-6-5-7-11-17)18-12-8-9-13-20(18)37-4;1-17-22-25(32)31(28(2,3)27(33)34)41(35,36)30(26(22)40-23(17)24-29-14-15-38-24)16-21(39-18-10-6-5-7-11-18)19-12-8-9-13-20(19)37-4;1-30-23-24(29-25(30)26-28-10-16-41-26)33(44(37,38)32(27(23)34)13-12-31-11-5-17-43(31,35)36)18-22(42-19-8-14-40-15-9-19)20-6-3-4-7-21(20)39-2/h10-14,18,21H,5-9,15H2,1-4H3,(H2,30,35);8-9,12-13,16-17,19,22H,5-7,10-11,14,18H2,1-4H3;8-9,12-15,17,21H,5-7,10-11,16H2,1-4H3,(H,35,36);8-9,12-15,18,21H,5-7,10-11,16H2,1-4H3,(H,33,34);3-4,6-7,10,16,19,22H,5,8-9,11-15,17-18H2,1-2H3/t21-;22-;2*21-;22-/m00000/s1
InChIKeyAAUJEBAQRDSSNR-JZVDEHJWSA-N
XLogP20.08
TPSA729.65 Ų
H-Bond Donors3
H-Bond Acceptors50
Rotatable Bonds46
Heavy Atoms207
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002993.46
LogP ≤ 520.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1050

Analyze 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one?
The IUPAC name of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one (CID 157056290) is 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one.
What is the SMILES notation for 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one?
The canonical SMILES for 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one is COc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(N)=O)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](CN1c2nc(-c3ncco3)n(C)c2C(=O)N(C(C)(C)CC#N)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](CN1c2nc(-c3ncco3)n(C)c2C(=O)N(CCN2CCCS2(=O)=O)S1(=O)=O)OC1CCOCC1.COc1ccccc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(=O)O)S1(=O)=O)OC1CCCCC1.COc1ccccc1[C@H](Cc1nn(C(C)(C)C(=O)O)c(=O)c2c1nc(-c1ncco1)n2C)OC1CCCCC1.
What is the InChIKey of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one?
The InChIKey is AAUJEBAQRDSSNR-JZVDEHJWSA-N. The full InChI is InChI=1S/C28H33FN4O7S2.C28H34N6O6S.C28H33N5O6.C28H33N3O8S2.C27H34N6O9S2/c1-16-22-25(34)33(28(2,3)27(30)35)42(36,37)32(26(22)41-23(16)24-31-12-13-39-24)15-21(40-18-8-6-5-7-9-18)19-14-17(29)10-11-20(19)38-4;1-28(2,14-15-29)34-27(35)23-24(31-25(32(23)3)26-30-16-17-39-26)33(41(34,36)37)18-22(40-19-10-6-5-7-11-19)20-12-8-9-13-21(20)38-4;1-28(2,27(35)36)33-26(34)23-22(30-24(32(23)3)25-29-14-15-38-25)19(31-33)16-21(39-17-10-6-5-7-11-17)18-12-8-9-13-20(18)37-4;1-17-22-25(32)31(28(2,3)27(33)34)41(35,36)30(26(22)40-23(17)24-29-14-15-38-24)16-21(39-18-10-6-5-7-11-18)19-12-8-9-13-20(19)37-4;1-30-23-24(29-25(30)26-28-10-16-41-26)33(44(37,38)32(27(23)34)13-12-31-11-5-17-43(31,35)36)18-22(42-19-8-14-40-15-9-19)20-6-3-4-7-21(20)39-2/h10-14,18,21H,5-9,15H2,1-4H3,(H2,30,35);8-9,12-13,16-17,19,22H,5-7,10-11,14,18H2,1-4H3;8-9,12-15,17,21H,5-7,10-11,16H2,1-4H3,(H,35,36);8-9,12-15,18,21H,5-7,10-11,16H2,1-4H3,(H,33,34);3-4,6-7,10,16,19,22H,5,8-9,11-15,17-18H2,1-2H3/t21-;22-;2*21-;22-/m00000/s1.
What are the key properties of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one?
2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one has a molecular weight of 2993.46 g/mol, XLogP of 20.08, 46 rotatable bonds, 3 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxoimidazo[4,5-c][1,2,6]thiadiazin-3-yl]-3-methylbutanenitrile;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one is sourced from PubChem (CID 157056290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).