(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C118H114F6N24O12S4 — CID 158619031

About (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-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-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158619031) has the molecular formula C118H114F6N24O12S4 and a molecular weight of 2302.62 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 158619031
• Molecular Formula: C118H114F6N24O12S4
• Molecular Weight: 2302.62 g/mol
• Exact Mass: 2300.78
• IUPAC Name: (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: CC(C)(c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCO[C@H]3C[C@H]32)s1)C(F)(F)F.CC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N[C@@H]3CCOC3)s2)CCC1.COCCNc1sc(C2(C(F)(F)F)CCC2)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.COCCNc1sc(C2(C)CCC2)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
• InChI: InChI=1S/C30H27F3N6O3S.C30H30N6O3S.C29H27F3N6O3S.C29H30N6O3S/c1-29(2,30(31,32)33)27-35-23(26(43-27)39-12-13-41-21-15-19(21)39)25-37-38-28(42-25)36-24-20(40)14-17-10-6-7-11-18(17)22(34-24)16-8-4-3-5-9-16;1-30(13-7-14-30)28-33-24(27(40-28)31-20-12-15-38-17-20)26-35-36-29(39-26)34-25-22(37)16-19-10-5-6-11-21(19)23(32-25)18-8-3-2-4-9-18;1-40-15-14-33-25-22(35-26(42-25)28(12-7-13-28)29(30,31)32)24-37-38-27(41-24)36-23-20(39)16-18-10-5-6-11-19(18)21(34-23)17-8-3-2-4-9-17;1-29(13-8-14-29)27-32-23(26(39-27)30-15-16-37-2)25-34-35-28(38-25)33-24-21(36)17-19-11-6-7-12-20(19)22(31-24)18-9-4-3-5-10-18/h3-11,19,21,24H,12-15H2,1-2H3,(H,36,38);2-6,8-11,20,25,31H,7,12-17H2,1H3,(H,34,36);2-6,8-11,23,33H,7,12-16H2,1H3,(H,36,38);3-7,9-12,24,30H,8,13-17H2,1-2H3,(H,33,35)/t19-,21+,24-;20-,25-;23-;24-/m1111/s1
• InChIKey: HXTMSWJRFDXUFI-FPHZTNSYSA-N
• XLogP: 21.38
• TPSA: 449.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2302.62
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158619031) is (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC(C)(c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCO[C@H]3C[C@H]32)s1)C(F)(F)F.CC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N[C@@H]3CCOC3)s2)CCC1.COCCNc1sc(C2(C(F)(F)F)CCC2)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.COCCNc1sc(C2(C)CCC2)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.

What is the InChIKey of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is HXTMSWJRFDXUFI-FPHZTNSYSA-N. The full InChI is InChI=1S/C30H27F3N6O3S.C30H30N6O3S.C29H27F3N6O3S.C29H30N6O3S/c1-29(2,30(31,32)33)27-35-23(26(43-27)39-12-13-41-21-15-19(21)39)25-37-38-28(42-25)36-24-20(40)14-17-10-6-7-11-18(17)22(34-24)16-8-4-3-5-9-16;1-30(13-7-14-30)28-33-24(27(40-28)31-20-12-15-38-17-20)26-35-36-29(39-26)34-25-22(37)16-19-10-5-6-11-21(19)23(32-25)18-8-3-2-4-9-18;1-40-15-14-33-25-22(35-26(42-25)28(12-7-13-28)29(30,31)32)24-37-38-27(41-24)36-23-20(39)16-18-10-5-6-11-19(18)21(34-23)17-8-3-2-4-9-17;1-29(13-8-14-29)27-32-23(26(39-27)30-15-16-37-2)25-34-35-28(38-25)33-24-21(36)17-19-11-6-7-12-20(19)22(31-24)18-9-4-3-5-10-18/h3-11,19,21,24H,12-15H2,1-2H3,(H,36,38);2-6,8-11,20,25,31H,7,12-17H2,1H3,(H,34,36);2-6,8-11,23,33H,7,12-16H2,1H3,(H,36,38);3-7,9-12,24,30H,8,13-17H2,1-2H3,(H,33,35)/t19-,21+,24-;20-,25-;23-;24-/m1111/s1.

What are the key properties of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-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-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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 2302.62 g/mol, XLogP of 21.38, 31 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclobutyl)-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-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclobutyl]-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-(1-methylcyclobutyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-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 158619031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).