(3S)-3-[[5-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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

C117H115F6N25O13S3 — CID 159279465

About (3S)-3-[[5-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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 159279465) has the molecular formula C117H115F6N25O13S3 and a molecular weight of 2289.56 g/mol. Its IUPAC name is (3S)-3-[[5-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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: 159279465
• Molecular Formula: C117H115F6N25O13S3
• Molecular Weight: 2289.56 g/mol
• Exact Mass: 2287.82
• IUPAC Name: (3S)-3-[[5-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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(N2CCOCC2)s1)C(F)(F)F.COC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N3CCOCC3)s2)CCC1.COCCNc1sc(C(C)(C)C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(C3CCCC3)nc2N2CCOCC2)o1
• InChI: InChI=1S/C30H31N7O3.C30H30N6O4S.C29H27F3N6O3S.C28H27F3N6O3S/c38-25-18-21-10-4-7-13-23(21)26(20-8-2-1-3-9-20)31-27(25)32-30-34-33-29(40-30)24-19-37(22-11-5-6-12-22)35-28(24)36-14-16-39-17-15-36;1-38-30(12-7-13-30)28-32-24(27(41-28)36-14-16-39-17-15-36)26-34-35-29(40-26)33-25-22(37)18-20-10-5-6-11-21(20)23(31-25)19-8-3-2-4-9-19;1-28(2,29(30,31)32)26-34-22(25(42-26)38-12-14-40-15-13-38)24-36-37-27(41-24)35-23-20(39)16-18-10-6-7-11-19(18)21(33-23)17-8-4-3-5-9-17;1-27(2,28(29,30)31)25-34-21(24(41-25)32-13-14-39-3)23-36-37-26(40-23)35-22-19(38)15-17-11-7-8-12-18(17)20(33-22)16-9-5-4-6-10-16/h1-4,7-10,13,19,22,27H,5-6,11-12,14-18H2,(H,32,34);2-6,8-11,25H,7,12-18H2,1H3,(H,33,35);3-11,23H,12-16H2,1-2H3,(H,35,37);4-12,22,32H,13-15H2,1-3H3,(H,35,37)/t27-;25-;23-;22-/m1111/s1
• InChIKey: KYSMXCLLTSGNFU-HMZATZOISA-N
• XLogP: 19.50
• TPSA: 445.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.56
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

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-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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 159279465) is (3S)-3-[[5-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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(N2CCOCC2)s1)C(F)(F)F.COC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N3CCOCC3)s2)CCC1.COCCNc1sc(C(C)(C)C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(C3CCCC3)nc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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 KYSMXCLLTSGNFU-HMZATZOISA-N. The full InChI is InChI=1S/C30H31N7O3.C30H30N6O4S.C29H27F3N6O3S.C28H27F3N6O3S/c38-25-18-21-10-4-7-13-23(21)26(20-8-2-1-3-9-20)31-27(25)32-30-34-33-29(40-30)24-19-37(22-11-5-6-12-22)35-28(24)36-14-16-39-17-15-36;1-38-30(12-7-13-30)28-32-24(27(41-28)36-14-16-39-17-15-36)26-34-35-29(40-26)33-25-22(37)18-20-10-5-6-11-21(20)23(31-25)19-8-3-2-4-9-19;1-28(2,29(30,31)32)26-34-22(25(42-26)38-12-14-40-15-13-38)24-36-37-27(41-24)35-23-20(39)16-18-10-6-7-11-19(18)21(33-23)17-8-4-3-5-9-17;1-27(2,28(29,30)31)25-34-21(24(41-25)32-13-14-39-3)23-36-37-26(40-23)35-22-19(38)15-17-11-7-8-12-18(17)20(33-22)16-9-5-4-6-10-16/h1-4,7-10,13,19,22,27H,5-6,11-12,14-18H2,(H,32,34);2-6,8-11,25H,7,12-18H2,1H3,(H,33,35);3-11,23H,12-16H2,1-2H3,(H,35,37);4-12,22,32H,13-15H2,1-3H3,(H,35,37)/t27-;25-;23-;22-/m1111/s1.

What are the key properties of (3S)-3-[[5-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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 2289.56 g/mol, XLogP of 19.50, 28 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(1-cyclopentyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methoxycyclobutyl)-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-(2-methoxyethylamino)-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-morpholin-4-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 159279465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).