6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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

C154H181N49O15S15 — CID 157082118

IUPAC6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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
SMILESCNC1C(=O)N(CC2=CC=CNN2)CCc2ncsc21.CNC1C(=O)N(Cc2ccccc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccccn2)CCc2ncsc21.CNC1C(=O)N(Cc2cccnc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccncc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccno2)CCc2ncsc21.CNC1C(=O)N(Cc2cnco2)CCc2ncsc21.CNC1C(=O)N(Cc2cncs2)CCc2ncsc21.CNC1C(=O)N(Cc2cscn2)CCc2ncsc21.CNC1C(=O)N(Cc2ncc[nH]2)CCc2ncsc21.CNC1C(=O)N(Cc2ncco2)CCc2ncsc21.CNC1C(=O)N(Cc2nccs2)CCc2ncsc21
InChIInChI=1S/C15H17N3OS.3C14H16N4OS.C13H17N5OS.C12H15N5OS.3C12H14N4O2S.3C12H14N4OS2/c1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11;1-15-12-13-11(17-9-20-13)4-7-18(14(12)19)8-10-2-5-16-6-3-10;1-15-12-13-11(17-9-20-13)4-6-18(14(12)19)8-10-3-2-5-16-7-10;1-15-12-13-11(17-9-20-13)5-7-18(14(12)19)8-10-4-2-3-6-16-10;1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9;1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)6-9-14-3-4-15-9;1-13-10-11-8(15-7-19-11)2-4-16(12(10)17)6-9-14-3-5-18-9;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)4-8-5-18-6-14-8;1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8/h2-6,10,13,16H,7-9H2,1H3;2-3,5-6,9,12,15H,4,7-8H2,1H3;2-3,5,7,9,12,15H,4,6,8H2,1H3;2-4,6,9,12,15H,5,7-8H2,1H3;2-3,5,8,11,14,16-17H,4,6-7H2,1H3;3-4,7,10,13H,2,5-6H2,1H3,(H,14,15);3,5,7,10,13H,2,4,6H2,1H3;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;5-7,10,13H,2-4H2,1H3;4,6-7,10,13H,2-3,5H2,1H3
InChIKeyADRADGRREUCKJR-UHFFFAOYSA-N
MW3439.47 g/mol
LogP14.41
Rot. Bonds36

About 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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 157082118) has the molecular formula C154H181N49O15S15 and a molecular weight of 3439.47 g/mol. Its IUPAC name is 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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 Name6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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 CID157082118
Molecular FormulaC154H181N49O15S15
Molecular Weight3439.47 g/mol
Exact Mass3436.07
IUPAC Name6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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
SMILESCNC1C(=O)N(CC2=CC=CNN2)CCc2ncsc21.CNC1C(=O)N(Cc2ccccc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccccn2)CCc2ncsc21.CNC1C(=O)N(Cc2cccnc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccncc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccno2)CCc2ncsc21.CNC1C(=O)N(Cc2cnco2)CCc2ncsc21.CNC1C(=O)N(Cc2cncs2)CCc2ncsc21.CNC1C(=O)N(Cc2cscn2)CCc2ncsc21.CNC1C(=O)N(Cc2ncc[nH]2)CCc2ncsc21.CNC1C(=O)N(Cc2ncco2)CCc2ncsc21.CNC1C(=O)N(Cc2nccs2)CCc2ncsc21
InChIInChI=1S/C15H17N3OS.3C14H16N4OS.C13H17N5OS.C12H15N5OS.3C12H14N4O2S.3C12H14N4OS2/c1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11;1-15-12-13-11(17-9-20-13)4-7-18(14(12)19)8-10-2-5-16-6-3-10;1-15-12-13-11(17-9-20-13)4-6-18(14(12)19)8-10-3-2-5-16-7-10;1-15-12-13-11(17-9-20-13)5-7-18(14(12)19)8-10-4-2-3-6-16-10;1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9;1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)6-9-14-3-4-15-9;1-13-10-11-8(15-7-19-11)2-4-16(12(10)17)6-9-14-3-5-18-9;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)4-8-5-18-6-14-8;1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8/h2-6,10,13,16H,7-9H2,1H3;2-3,5-6,9,12,15H,4,7-8H2,1H3;2-3,5,7,9,12,15H,4,6,8H2,1H3;2-4,6,9,12,15H,5,7-8H2,1H3;2-3,5,8,11,14,16-17H,4,6-7H2,1H3;3-4,7,10,13H,2,5-6H2,1H3,(H,14,15);3,5,7,10,13H,2,4,6H2,1H3;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;5-7,10,13H,2-4H2,1H3;4,6-7,10,13H,2-3,5H2,1H3
InChIKeyADRADGRREUCKJR-UHFFFAOYSA-N
XLogP14.41
TPSA750.93 Ų
H-Bond Donors15
H-Bond Acceptors66
Rotatable Bonds36
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003439.47
LogP ≤ 514.41
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1066

Analyze 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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 157082118) is 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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=CNN2)CCc2ncsc21.CNC1C(=O)N(Cc2ccccc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccccn2)CCc2ncsc21.CNC1C(=O)N(Cc2cccnc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccncc2)CCc2ncsc21.CNC1C(=O)N(Cc2ccno2)CCc2ncsc21.CNC1C(=O)N(Cc2cnco2)CCc2ncsc21.CNC1C(=O)N(Cc2cncs2)CCc2ncsc21.CNC1C(=O)N(Cc2cscn2)CCc2ncsc21.CNC1C(=O)N(Cc2ncc[nH]2)CCc2ncsc21.CNC1C(=O)N(Cc2ncco2)CCc2ncsc21.CNC1C(=O)N(Cc2nccs2)CCc2ncsc21.
What is the InChIKey of 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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 ADRADGRREUCKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS.3C14H16N4OS.C13H17N5OS.C12H15N5OS.3C12H14N4O2S.3C12H14N4OS2/c1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11;1-15-12-13-11(17-9-20-13)4-7-18(14(12)19)8-10-2-5-16-6-3-10;1-15-12-13-11(17-9-20-13)4-6-18(14(12)19)8-10-3-2-5-16-7-10;1-15-12-13-11(17-9-20-13)5-7-18(14(12)19)8-10-4-2-3-6-16-10;1-14-11-12-10(15-8-20-12)4-6-18(13(11)19)7-9-3-2-5-16-17-9;1-13-10-11-8(16-7-19-11)2-5-17(12(10)18)6-9-14-3-4-15-9;1-13-10-11-8(15-7-19-11)2-4-16(12(10)17)6-9-14-3-5-18-9;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)4-8-5-18-6-14-8;1-13-10-11-9(15-7-19-11)2-3-16(12(10)17)5-8-4-14-6-18-8/h2-6,10,13,16H,7-9H2,1H3;2-3,5-6,9,12,15H,4,7-8H2,1H3;2-3,5,7,9,12,15H,4,6,8H2,1H3;2-4,6,9,12,15H,5,7-8H2,1H3;2-3,5,8,11,14,16-17H,4,6-7H2,1H3;3-4,7,10,13H,2,5-6H2,1H3,(H,14,15);3,5,7,10,13H,2,4,6H2,1H3;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;5-7,10,13H,2-4H2,1H3;4,6-7,10,13H,2-3,5H2,1H3.
What are the key properties of 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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 3439.47 g/mol, XLogP of 14.41, 36 rotatable bonds, 15 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;6-(1,2-dihydropyridazin-3-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-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-(pyridin-2-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(pyridin-4-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-4-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 157082118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).