(3S)-3-[[5-[5-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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

C116H107F9N24O12S4 — CID 159254507

About (3S)-3-[[5-[5-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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 159254507) has the molecular formula C116H107F9N24O12S4 and a molecular weight of 2328.54 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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: 159254507
• Molecular Formula: C116H107F9N24O12S4
• Molecular Weight: 2328.54 g/mol
• Exact Mass: 2326.72
• IUPAC Name: (3S)-3-[[5-[5-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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(N[C@@H]2CCOC2)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)CC2)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(C(F)(F)F)CC3)sc2N[C@@H]2CCOC2)o1
• InChI: InChI=1S/C30H30N6O3S.C29H25F3N6O3S.C29H27F3N6O3S.C28H25F3N6O3S/c1-30(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;30-29(31,32)28(11-12-28)26-35-22(25(42-26)33-18-10-13-40-15-18)24-37-38-27(41-24)36-23-20(39)14-17-8-4-5-9-19(17)21(34-23)16-6-2-1-3-7-16;1-28(2,29(30,31)32)26-35-22(25(42-26)33-18-12-13-40-15-18)24-37-38-27(41-24)36-23-20(39)14-17-10-6-7-11-19(17)21(34-23)16-8-4-3-5-9-16;1-39-14-13-32-24-21(34-25(41-24)27(11-12-27)28(29,30)31)23-36-37-26(40-23)35-22-19(38)15-17-9-5-6-10-18(17)20(33-22)16-7-3-2-4-8-16/h2-6,8-11,20,25,31H,7,12-17H2,1H3,(H,34,36);1-9,18,23,33H,10-15H2,(H,36,38);3-11,18,23,33H,12-15H2,1-2H3,(H,36,38);2-10,22,32H,11-15H2,1H3,(H,35,37)/t20-,25-;2*18-,23-;22-/m1111/s1
• InChIKey: KVSHKIKALRICGP-QRKWTYNASA-N
• XLogP: 21.51
• TPSA: 458.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.54
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	8
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-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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 159254507) is (3S)-3-[[5-[5-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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(N[C@@H]2CCOC2)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)CC2)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(C(F)(F)F)CC3)sc2N[C@@H]2CCOC2)o1.

What is the InChIKey of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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 KVSHKIKALRICGP-QRKWTYNASA-N. The full InChI is InChI=1S/C30H30N6O3S.C29H25F3N6O3S.C29H27F3N6O3S.C28H25F3N6O3S/c1-30(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;30-29(31,32)28(11-12-28)26-35-22(25(42-26)33-18-10-13-40-15-18)24-37-38-27(41-24)36-23-20(39)14-17-8-4-5-9-19(17)21(34-23)16-6-2-1-3-7-16;1-28(2,29(30,31)32)26-35-22(25(42-26)33-18-12-13-40-15-18)24-37-38-27(41-24)36-23-20(39)14-17-10-6-7-11-19(17)21(34-23)16-8-4-3-5-9-16;1-39-14-13-32-24-21(34-25(41-24)27(11-12-27)28(29,30)31)23-36-37-26(40-23)35-22-19(38)15-17-9-5-6-10-18(17)20(33-22)16-7-3-2-4-8-16/h2-6,8-11,20,25,31H,7,12-17H2,1H3,(H,34,36);1-9,18,23,33H,10-15H2,(H,36,38);3-11,18,23,33H,12-15H2,1-2H3,(H,36,38);2-10,22,32H,11-15H2,1H3,(H,35,37)/t20-,25-;2*18-,23-;22-/m1111/s1.

What are the key properties of (3S)-3-[[5-[5-(2-methoxyethylamino)-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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 2328.54 g/mol, XLogP of 21.51, 30 rotatable bonds, 8 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-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-2-[1-(trifluoromethyl)cyclopropyl]-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-[[(3R)-oxolan-3-yl]amino]-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 159254507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).