(3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one

C132H104F8N30O12S — CID 159886359

About (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159886359) has the molecular formula C132H104F8N30O12S and a molecular weight of 2486.53 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 159886359
• Molecular Formula: C132H104F8N30O12S
• Molecular Weight: 2486.53 g/mol
• Exact Mass: 2484.80
• IUPAC Name: (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
• SMILES: CCc1nc(N2CCOCC2)c(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)cc1C#N.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(-n3ccc(C(F)(F)F)n3)cc2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(-n3cccn3)nc2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CC3(F)F)sc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(CC(F)(F)F)o1
• InChI: InChI=1S/C30H27N7O3.C28H19F3N6O2.C28H24F2N6O3S.C26H19N7O2.C20H15F3N4O2/c1-2-24-21(18-31)16-23(28(32-24)37-12-14-39-15-13-37)29-35-36-30(40-29)34-27-25(38)17-20-10-6-7-11-22(20)26(33-27)19-8-4-3-5-9-19;29-28(30,31)23-14-15-37(36-23)20-12-10-18(11-13-20)26-34-35-27(39-26)33-25-22(38)16-19-8-4-5-9-21(19)24(32-25)17-6-2-1-3-7-17;29-28(30)15-19(28)25-32-22(26(40-25)36-10-12-38-13-11-36)24-34-35-27(39-24)33-23-20(37)14-17-8-4-5-9-18(17)21(31-23)16-6-2-1-3-7-16;34-21-15-18-9-4-5-10-20(18)23(17-7-2-1-3-8-17)29-24(21)30-26-32-31-25(35-26)19-11-12-22(27-16-19)33-14-6-13-28-33;21-20(22,23)11-16-26-27-19(29-16)25-18-15(28)10-13-8-4-5-9-14(13)17(24-18)12-6-2-1-3-7-12/h3-11,16,27H,2,12-15,17H2,1H3,(H,34,36);1-15,25H,16H2,(H,33,35);1-9,19,23H,10-15H2,(H,33,35);1-14,16,24H,15H2,(H,30,32);1-9,18H,10-11H2,(H,25,27)/t27-;25-;19?,23-;24-;18-/m11111/s1
• InChIKey: NUENWXZZSWOFQW-HROVWVDHSA-N
• XLogP: 20.99
• TPSA: 524.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.53
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (CID 159886359) is (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is CCc1nc(N2CCOCC2)c(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)cc1C#N.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(-n3ccc(C(F)(F)F)n3)cc2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(-n3cccn3)nc2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CC3(F)F)sc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(CC(F)(F)F)o1.

What is the InChIKey of (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is NUENWXZZSWOFQW-HROVWVDHSA-N. The full InChI is InChI=1S/C30H27N7O3.C28H19F3N6O2.C28H24F2N6O3S.C26H19N7O2.C20H15F3N4O2/c1-2-24-21(18-31)16-23(28(32-24)37-12-14-39-15-13-37)29-35-36-30(40-29)34-27-25(38)17-20-10-6-7-11-22(20)26(33-27)19-8-4-3-5-9-19;29-28(30,31)23-14-15-37(36-23)20-12-10-18(11-13-20)26-34-35-27(39-26)33-25-22(38)16-19-8-4-5-9-21(19)24(32-25)17-6-2-1-3-7-17;29-28(30)15-19(28)25-32-22(26(40-25)36-10-12-38-13-11-36)24-34-35-27(39-24)33-23-20(37)14-17-8-4-5-9-18(17)21(31-23)16-6-2-1-3-7-16;34-21-15-18-9-4-5-10-20(18)23(17-7-2-1-3-8-17)29-24(21)30-26-32-31-25(35-26)19-11-12-22(27-16-19)33-14-6-13-28-33;21-20(22,23)11-16-26-27-19(29-16)25-18-15(28)10-13-8-4-5-9-14(13)17(24-18)12-6-2-1-3-7-12/h3-11,16,27H,2,12-15,17H2,1H3,(H,34,36);1-15,25H,16H2,(H,33,35);1-9,19,23H,10-15H2,(H,33,35);1-14,16,24H,15H2,(H,30,32);1-9,18H,10-11H2,(H,25,27)/t27-;25-;19?,23-;24-;18-/m11111/s1.

What are the key properties of (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 2486.53 g/mol, XLogP of 20.99, 26 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[2-(2,2-difluorocyclopropyl)-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;2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile;(3S)-1-phenyl-3-[[5-(6-pyrazol-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one;(3S)-1-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159886359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).