(3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile

C135H122N30O15S4 — CID 161485309

About (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile

(3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (PubChem CID 161485309) has the molecular formula C135H122N30O15S4 and a molecular weight of 2532.92 g/mol. Its IUPAC name is (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
• PubChem CID: 161485309
• Molecular Formula: C135H122N30O15S4
• Molecular Weight: 2532.92 g/mol
• Exact Mass: 2530.86
• IUPAC Name: (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
• SMILES: COCCNc1sc(C)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.Cc1cc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCOCC2)s1.N#Cc1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2C3CCC2COC3)c1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CC3)sc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncsc2N2CCOCC2)o1
• InChI: InChI=1S/C30H25N7O3.C28H26N6O3S.C27H25N5O3S.C25H22N6O3S.C25H24N6O3S/c31-14-18-12-24(37-21-10-11-22(37)17-39-16-21)27(32-15-18)29-35-36-30(40-29)34-28-25(38)13-20-8-4-5-9-23(20)26(33-28)19-6-2-1-3-7-19;35-21-16-19-8-4-5-9-20(19)22(17-6-2-1-3-7-17)29-24(21)31-28-33-32-25(37-28)23-27(34-12-14-36-15-13-34)38-26(30-23)18-10-11-18;1-17-15-21(26(36-17)32-11-13-34-14-12-32)25-30-31-27(35-25)29-24-22(33)16-19-9-5-6-10-20(19)23(28-24)18-7-3-2-4-8-18;32-19-14-17-8-4-5-9-18(17)20(16-6-2-1-3-7-16)27-22(19)28-25-30-29-23(34-25)21-24(35-15-26-21)31-10-12-33-13-11-31;1-15-27-21(24(35-15)26-12-13-33-2)23-30-31-25(34-23)29-22-19(32)14-17-10-6-7-11-18(17)20(28-22)16-8-4-3-5-9-16/h1-9,12,15,21-22,28H,10-11,13,16-17H2,(H,34,36);1-9,18,24H,10-16H2,(H,31,33);2-10,15,24H,11-14,16H2,1H3,(H,29,31);1-9,15,22H,10-14H2,(H,28,30);3-11,22,26H,12-14H2,1-2H3,(H,29,31)/t21?,22?,28-;2*24-;2*22-/m11111/s1
• InChIKey: WEXBZSIABLPQQQ-XYVAOJEGSA-N
• XLogP: 19.81
• TPSA: 548.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 29
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2532.92
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

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-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The IUPAC name of (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (CID 161485309) is (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is COCCNc1sc(C)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.Cc1cc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCOCC2)s1.N#Cc1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2C3CCC2COC3)c1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CC3)sc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncsc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The InChIKey is WEXBZSIABLPQQQ-XYVAOJEGSA-N. The full InChI is InChI=1S/C30H25N7O3.C28H26N6O3S.C27H25N5O3S.C25H22N6O3S.C25H24N6O3S/c31-14-18-12-24(37-21-10-11-22(37)17-39-16-21)27(32-15-18)29-35-36-30(40-29)34-28-25(38)13-20-8-4-5-9-23(20)26(33-28)19-6-2-1-3-7-19;35-21-16-19-8-4-5-9-20(19)22(17-6-2-1-3-7-17)29-24(21)31-28-33-32-25(37-28)23-27(34-12-14-36-15-13-34)38-26(30-23)18-10-11-18;1-17-15-21(26(36-17)32-11-13-34-14-12-32)25-30-31-27(35-25)29-24-22(33)16-19-9-5-6-10-20(19)23(28-24)18-7-3-2-4-8-18;32-19-14-17-8-4-5-9-18(17)20(16-6-2-1-3-7-16)27-22(19)28-25-30-29-23(34-25)21-24(35-15-26-21)31-10-12-33-13-11-31;1-15-27-21(24(35-15)26-12-13-33-2)23-30-31-25(34-23)29-22-19(32)14-17-10-6-7-11-18(17)20(28-22)16-8-4-3-5-9-16/h1-9,12,15,21-22,28H,10-11,13,16-17H2,(H,34,36);1-9,18,24H,10-16H2,(H,31,33);2-10,15,24H,11-14,16H2,1H3,(H,29,31);1-9,15,22H,10-14H2,(H,28,30);3-11,22,26H,12-14H2,1-2H3,(H,29,31)/t21?,22?,28-;2*24-;2*22-/m11111/s1.

What are the key properties of (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

(3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 2532.92 g/mol, XLogP of 19.81, 29 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(2-cyclopropyl-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-methyl-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-methyl-2-morpholin-4-ylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(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;5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 161485309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).