6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one

C₁₉₃H₂₂₈N₆₀O₂₃S₁₅ — CID 158063544

About 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one

6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 158063544) has the molecular formula C₁₉₃H₂₂₈N₆₀O₂₃S₁₅ and a molecular weight of 4237.35 g/mol. Its IUPAC name is 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

• Compound Name: 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
• PubChem CID: 158063544
• Molecular Formula: C₁₉₃H₂₂₈N₆₀O₂₃S₁₅
• Molecular Weight: 4237.35 g/mol
• Exact Mass: 4233.43
• IUPAC Name: 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
• SMILES: CNC1C(=O)N(CC2=CC(C)(C)C=C2)CCc2ncsc21.CNC1C(=O)N(CC2=CC=CC2(C)C)CCc2ncsc21.CNC1C(=O)N(Cc2ccno2)CCc2ncsc21.CNC1C(=O)N(Cc2cnc(C)o2)CCc2ncsc21.CNC1C(=O)N(Cc2cnc(C)s2)CCc2ncsc21.CNC1C(=O)N(Cc2cnco2)CCc2ncsc21.CNC1C(=O)N(Cc2cncs2)CCc2ncsc21.CNC1C(=O)N(Cc2ncc[nH]2)CCc2ncsc21.CNC1C(=O)N(Cc2nccs2)CCc2ncsc21.CNC1C(=O)N(Cc2nnco2)CCc2ncsc21.CNC1C(=O)N(Cc2nncs2)CCc2ncsc21.CNC1C(=O)N(c2ccccc2)CCc2ncoc21.CNC1C(=O)N(c2ccccn2)CCc2ncoc21.CNC1C(=O)N(c2cccnc2)CCc2ncoc21.CNC1C(=O)N(c2ccncc2)CCc2ncoc21
• InChI: InChI=1S/2C16H21N3OS.C14H15N3O2.C13H16N4O2S.3C13H14N4O2.C13H16N4OS2.C12H15N5OS.2C12H14N4O2S.2C12H14N4OS2.C11H13N5O2S.C11H13N5OS2/c1-16(2)6-4-11(8-16)9-19-7-5-12-14(21-10-18-12)13(17-3)15(19)20;1-16(2)7-4-5-11(16)9-19-8-6-12-14(21-10-18-12)13(17-3)15(19)20;1-15-12-13-11(16-9-19-13)7-8-17(14(12)18)10-5-3-2-4-6-10;1-8-15-5-9(19-8)6-17-4-3-10-12(20-7-16-10)11(14-2)13(17)18;1-14-11-12-10(16-8-19-12)4-7-17(13(11)18)9-2-5-15-6-3-9;1-14-11-12-10(16-8-19-12)4-6-17(13(11)18)9-3-2-5-15-7-9;1-14-11-12-9(16-8-19-12)5-7-17(13(11)18)10-4-2-3-6-15-10;1-8-15-5-9(20-8)6-17-4-3-10-12(19-7-16-10)11(14-2)13(17)18;1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)6-9-14-3-4-15-9;1-13-10-11-9(14-7-19-11)3-5-16(12(10)17)6-8-2-4-15-18-8;1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8;1-13-10-11-8(15-7-19-11)2-4-16(12(10)17)6-9-14-3-5-18-9;1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8;1-12-9-10-7(13-6-19-10)2-3-16(11(9)17)4-8-15-14-5-18-8;1-12-9-10-7(13-5-19-10)2-3-16(11(9)17)4-8-15-14-6-18-8/h4,6,8,10,13,17H,5,7,9H2,1-3H3;4-5,7,10,13,17H,6,8-9H2,1-3H3;2-6,9,12,15H,7-8H2,1H3;5,7,11,14H,3-4,6H2,1-2H3;2-3,5-6,8,11,14H,4,7H2,1H3;2-3,5,7-8,11,14H,4,6H2,1H3;2-4,6,8,11,14H,5,7H2,1H3;5,7,11,14H,3-4,6H2,1-2H3;3-4,7,10,13H,2,5-6H2,1H3,(H,14,15);2,4,7,10,13H,3,5-6H2,1H3;4,6-7,10,13H,2-3,5H2,1H3;3,5,7,10,13H,2,4,6H2,1H3;4,6-7,10,13H,2-3,5H2,1H3;2*5-6,9,12H,2-4H2,1H3
• InChIKey: FKYGSYRTDMRWND-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 979.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 82
• Rotatable Bonds: 41
• Heavy Atoms: 291
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4237.35
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	82

Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?

The IUPAC name of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 158063544) is 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

What is the SMILES notation for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?

The canonical SMILES for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2=CC(C)(C)C=C2)CCc2ncsc21.CNC1C(=O)N(CC2=CC=CC2(C)C)CCc2ncsc21.CNC1C(=O)N(Cc2ccno2)CCc2ncsc21.CNC1C(=O)N(Cc2cnc(C)o2)CCc2ncsc21.CNC1C(=O)N(Cc2cnc(C)s2)CCc2ncsc21.CNC1C(=O)N(Cc2cnco2)CCc2ncsc21.CNC1C(=O)N(Cc2cncs2)CCc2ncsc21.CNC1C(=O)N(Cc2ncc[nH]2)CCc2ncsc21.CNC1C(=O)N(Cc2nccs2)CCc2ncsc21.CNC1C(=O)N(Cc2nnco2)CCc2ncsc21.CNC1C(=O)N(Cc2nncs2)CCc2ncsc21.CNC1C(=O)N(c2ccccc2)CCc2ncoc21.CNC1C(=O)N(c2ccccn2)CCc2ncoc21.CNC1C(=O)N(c2cccnc2)CCc2ncoc21.CNC1C(=O)N(c2ccncc2)CCc2ncoc21.

What is the InChIKey of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?

The InChIKey is FKYGSYRTDMRWND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21N3OS.C14H15N3O2.C13H16N4O2S.3C13H14N4O2.C13H16N4OS2.C12H15N5OS.2C12H14N4O2S.2C12H14N4OS2.C11H13N5O2S.C11H13N5OS2/c1-16(2)6-4-11(8-16)9-19-7-5-12-14(21-10-18-12)13(17-3)15(19)20;1-16(2)7-4-5-11(16)9-19-8-6-12-14(21-10-18-12)13(17-3)15(19)20;1-15-12-13-11(16-9-19-13)7-8-17(14(12)18)10-5-3-2-4-6-10;1-8-15-5-9(19-8)6-17-4-3-10-12(20-7-16-10)11(14-2)13(17)18;1-14-11-12-10(16-8-19-12)4-7-17(13(11)18)9-2-5-15-6-3-9;1-14-11-12-10(16-8-19-12)4-6-17(13(11)18)9-3-2-5-15-7-9;1-14-11-12-9(16-8-19-12)5-7-17(13(11)18)10-4-2-3-6-15-10;1-8-15-5-9(20-8)6-17-4-3-10-12(19-7-16-10)11(14-2)13(17)18;1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)6-9-14-3-4-15-9;1-13-10-11-9(14-7-19-11)3-5-16(12(10)17)6-8-2-4-15-18-8;1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8;1-13-10-11-8(15-7-19-11)2-4-16(12(10)17)6-9-14-3-5-18-9;1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8;1-12-9-10-7(13-6-19-10)2-3-16(11(9)17)4-8-15-14-5-18-8;1-12-9-10-7(13-5-19-10)2-3-16(11(9)17)4-8-15-14-6-18-8/h4,6,8,10,13,17H,5,7,9H2,1-3H3;4-5,7,10,13,17H,6,8-9H2,1-3H3;2-6,9,12,15H,7-8H2,1H3;5,7,11,14H,3-4,6H2,1-2H3;2-3,5-6,8,11,14H,4,7H2,1H3;2-3,5,7-8,11,14H,4,6H2,1H3;2-4,6,8,11,14H,5,7H2,1H3;5,7,11,14H,3-4,6H2,1-2H3;3-4,7,10,13H,2,5-6H2,1H3,(H,14,15);2,4,7,10,13H,3,5-6H2,1H3;4,6-7,10,13H,2-3,5H2,1H3;3,5,7,10,13H,2,4,6H2,1H3;4,6-7,10,13H,2-3,5H2,1H3;2*5-6,9,12H,2-4H2,1H3.

What are the key properties of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?

6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 4237.35 g/mol, XLogP of 18.71, 41 rotatable bonds, 16 hydrogen bond donors, and 82 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 158063544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158063544 — identifiers, structure, computed properties (public domain)

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