(3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C110H95F9N24O13S3 — CID 159196869

About (3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159196869) has the molecular formula C110H95F9N24O13S3 and a molecular weight of 2228.31 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-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-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 159196869
• Molecular Formula: C110H95F9N24O13S3
• Molecular Weight: 2228.31 g/mol
• Exact Mass: 2226.65
• IUPAC Name: (3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: COC(C)(C)CNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCC[C@@H]2O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@H]2CCC[C@H]2O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2oc3ncccc3c2N2CCOCC2)o1
• InChI: InChI=1S/C29H24N6O4.2C27H23F3N6O3S.C27H25F3N6O3S/c36-22-17-19-9-4-5-10-20(19)23(18-7-2-1-3-8-18)31-26(22)32-29-34-33-28(39-29)25-24(35-13-15-37-16-14-35)21-11-6-12-30-27(21)38-25;2*28-27(29,30)25-33-21(24(40-25)31-17-11-6-12-18(17)37)23-35-36-26(39-23)34-22-19(38)13-15-9-4-5-10-16(15)20(32-22)14-7-2-1-3-8-14;1-26(2,38-3)14-31-23-20(33-24(40-23)27(28,29)30)22-35-36-25(39-22)34-21-18(37)13-16-11-7-8-12-17(16)19(32-21)15-9-5-4-6-10-15/h1-12,26H,13-17H2,(H,32,34);2*1-5,7-10,17-18,22,31,37H,6,11-13H2,(H,34,36);4-12,21,31H,13-14H2,1-3H3,(H,34,36)/t26-;17-,18+,22+;17-,18+,22-;21-/m1011/s1
• InChIKey: KOTQLDSPVBEFNV-KXFCJDOASA-N
• XLogP: 19.44
• TPSA: 484.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2228.31
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-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-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 159196869) is (3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-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-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-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-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is COC(C)(C)CNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCC[C@@H]2O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@H]2CCC[C@H]2O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2oc3ncccc3c2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is KOTQLDSPVBEFNV-KXFCJDOASA-N. The full InChI is InChI=1S/C29H24N6O4.2C27H23F3N6O3S.C27H25F3N6O3S/c36-22-17-19-9-4-5-10-20(19)23(18-7-2-1-3-8-18)31-26(22)32-29-34-33-28(39-29)25-24(35-13-15-37-16-14-35)21-11-6-12-30-27(21)38-25;2*28-27(29,30)25-33-21(24(40-25)31-17-11-6-12-18(17)37)23-35-36-26(39-23)34-22-19(38)13-15-9-4-5-10-16(15)20(32-22)14-7-2-1-3-8-14;1-26(2,38-3)14-31-23-20(33-24(40-23)27(28,29)30)22-35-36-25(39-22)34-21-18(37)13-16-11-7-8-12-17(16)19(32-21)15-9-5-4-6-10-15/h1-12,26H,13-17H2,(H,32,34);2*1-5,7-10,17-18,22,31,37H,6,11-13H2,(H,34,36);4-12,21,31H,13-14H2,1-3H3,(H,34,36)/t26-;17-,18+,22+;17-,18+,22-;21-/m1011/s1.

What are the key properties of (3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 2228.31 g/mol, XLogP of 19.44, 25 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[5-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1R,2S)-2-hydroxycyclopentyl]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-[(2-methoxy-2-methylpropyl)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-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159196869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).