(3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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

C121H119F3N24O12S2 — CID 162152005

About (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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 (PubChem CID 162152005) has the molecular formula C121H119F3N24O12S2 and a molecular weight of 2222.57 g/mol. Its IUPAC name is (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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.

Molecular Properties

• Compound Name: (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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
• PubChem CID: 162152005
• Molecular Formula: C121H119F3N24O12S2
• Molecular Weight: 2222.57 g/mol
• Exact Mass: 2220.88
• IUPAC Name: (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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
• SMILES: CC(C)(O)CNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.CC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N3CCOCC3)s2)CC1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CCCCC3)sc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C3CCCCC3)cc2N2CCOCC2)o1
• InChI: InChI=1S/C33H34N6O3.C31H32N6O3S.C29H28N6O3S.C28H25F3N6O3/c40-28-20-24-13-7-8-14-26(24)29(23-11-5-2-6-12-23)35-31(28)36-33-38-37-32(42-33)30-27(39-15-17-41-18-16-39)19-25(21-34-30)22-9-3-1-4-10-22;38-24-19-22-13-7-8-14-23(22)25(20-9-3-1-4-10-20)32-27(24)34-31-36-35-28(40-31)26-30(37-15-17-39-18-16-37)41-29(33-26)21-11-5-2-6-12-21;1-29(11-12-29)27-31-23(26(39-27)35-13-15-37-16-14-35)25-33-34-28(38-25)32-24-21(36)17-19-9-5-6-10-20(19)22(30-24)18-7-3-2-4-8-18;1-27(2,39)15-33-20-13-18(28(29,30)31)14-32-23(20)25-36-37-26(40-25)35-24-21(38)12-17-10-6-7-11-19(17)22(34-24)16-8-4-3-5-9-16/h2,5-8,11-14,19,21-22,31H,1,3-4,9-10,15-18,20H2,(H,36,38);1,3-4,7-10,13-14,21,27H,2,5-6,11-12,15-19H2,(H,34,36);2-10,24H,11-17H2,1H3,(H,32,34);3-11,13-14,24,33,39H,12,15H2,1-2H3,(H,35,37)/t31-;27-;2*24-/m1111/s1
• InChIKey: ZLIJWRHRZBCANA-YFWZFCKZSA-N
• XLogP: 20.11
• TPSA: 442.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2222.57
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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?

The IUPAC name of (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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 (CID 162152005) is (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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.

What is the SMILES notation for (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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?

The canonical SMILES for (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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 is CC(C)(O)CNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.CC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N3CCOCC3)s2)CC1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CCCCC3)sc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C3CCCCC3)cc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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?

The InChIKey is ZLIJWRHRZBCANA-YFWZFCKZSA-N. The full InChI is InChI=1S/C33H34N6O3.C31H32N6O3S.C29H28N6O3S.C28H25F3N6O3/c40-28-20-24-13-7-8-14-26(24)29(23-11-5-2-6-12-23)35-31(28)36-33-38-37-32(42-33)30-27(39-15-17-41-18-16-39)19-25(21-34-30)22-9-3-1-4-10-22;38-24-19-22-13-7-8-14-23(22)25(20-9-3-1-4-10-20)32-27(24)34-31-36-35-28(40-31)26-30(37-15-17-39-18-16-37)41-29(33-26)21-11-5-2-6-12-21;1-29(11-12-29)27-31-23(26(39-27)35-13-15-37-16-14-35)25-33-34-28(38-25)32-24-21(36)17-19-9-5-6-10-20(19)22(30-24)18-7-3-2-4-8-18;1-27(2,39)15-33-20-13-18(28(29,30)31)14-32-23(20)25-36-37-26(40-25)35-24-21(38)12-17-10-6-7-11-19(17)22(34-24)16-8-4-3-5-9-16/h2,5-8,11-14,19,21-22,31H,1,3-4,9-10,15-18,20H2,(H,36,38);1,3-4,7-10,13-14,21,27H,2,5-6,11-12,15-19H2,(H,34,36);2-10,24H,11-17H2,1H3,(H,32,34);3-11,13-14,24,33,39H,12,15H2,1-2H3,(H,35,37)/t31-;27-;2*24-/m1111/s1.

What are the key properties of (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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 has a molecular weight of 2222.57 g/mol, XLogP of 20.11, 25 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-cyclohexyl-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-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-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 is sourced from PubChem (CID 162152005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).