About (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
(3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159975677) has the molecular formula C138H125F8N29O15S5
and a molecular weight of 2742.02 g/mol. Its IUPAC name is (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 159975677) is (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is COCC(C)(C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.COCC1(Nc2sc(C(F)(F)F)nc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cc(C3CC3)sc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)F)sc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CCC3)sc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is OFCWBAWULNEVFS-LSZPTWOQSA-N. The full InChI is InChI=1S/C29H28N6O3S.C29H27N5O3S.C27H23F3N6O3S.C27H25F3N6O3S.C26H22F2N6O3S/c36-22-17-20-9-4-5-12-21(20)23(18-7-2-1-3-8-18)30-25(22)32-29-34-33-26(38-29)24-28(35-13-15-37-16-14-35)39-27(31-24)19-10-6-11-19;35-23-16-20-8-4-5-9-21(20)25(19-6-2-1-3-7-19)30-26(23)31-29-33-32-27(37-29)22-17-24(18-10-11-18)38-28(22)34-12-14-36-15-13-34;1-38-14-26(11-12-26)34-23-20(32-24(40-23)27(28,29)30)22-35-36-25(39-22)33-21-18(37)13-16-9-5-6-10-17(16)19(31-21)15-7-3-2-4-8-15;1-26(2,14-38-3)34-23-20(32-24(40-23)27(28,29)30)22-35-36-25(39-22)33-21-18(37)13-16-11-7-8-12-17(16)19(31-21)15-9-5-4-6-10-15;27-21(28)24-30-20(25(38-24)34-10-12-36-13-11-34)23-32-33-26(37-23)31-22-18(35)14-16-8-4-5-9-17(16)19(29-22)15-6-2-1-3-7-15/h1-5,7-9,12,19,25H,6,10-11,13-17H2,(H,32,34);1-9,17-18,26H,10-16H2,(H,31,33);2-10,21,34H,11-14H2,1H3,(H,33,36);4-12,21,34H,13-14H2,1-3H3,(H,33,36);1-9,21-22H,10-14H2,(H,31,33)/t25-;26-;2*21-;22-/m11111/s1.
What are the key properties of (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 2742.02 g/mol, XLogP of 24.63, 34 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-cyclobutyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(5-cyclopropyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[(1-methoxy-2-methylpropan-2-yl)amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159975677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).