(3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C115H107F3N24O12S3 — CID 159654211

About (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159654211) has the molecular formula C115H107F3N24O12S3 and a molecular weight of 2170.47 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 159654211
• Molecular Formula: C115H107F3N24O12S3
• Molecular Weight: 2170.47 g/mol
• Exact Mass: 2168.76
• IUPAC Name: (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: CC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N3CCO[C@H]4C[C@H]43)s2)CC1.CC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N[C@@H]3CCOC3)s2)CC1.COCCNc1sc(C2(C)CC2)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@H]2CC[C@H]2O)o1
• InChI: InChI=1S/C30H28N6O3S.C29H28N6O3S.C28H23F3N6O3.C28H28N6O3S/c1-30(11-12-30)28-32-24(27(40-28)36-13-14-38-22-16-20(22)36)26-34-35-29(39-26)33-25-21(37)15-18-9-5-6-10-19(18)23(31-25)17-7-3-2-4-8-17;1-29(12-13-29)27-32-23(26(39-27)30-19-11-14-37-16-19)25-34-35-28(38-25)33-24-21(36)15-18-9-5-6-10-20(18)22(31-24)17-7-3-2-4-8-17;29-28(30,31)17-13-20(33-19-10-11-21(19)38)24(32-14-17)26-36-37-27(40-26)35-25-22(39)12-16-8-4-5-9-18(16)23(34-25)15-6-2-1-3-7-15;1-28(12-13-28)26-31-22(25(38-26)29-14-15-36-2)24-33-34-27(37-24)32-23-20(35)16-18-10-6-7-11-19(18)21(30-23)17-8-4-3-5-9-17/h2-10,20,22,25H,11-16H2,1H3,(H,33,35);2-10,19,24,30H,11-16H2,1H3,(H,33,35);1-9,13-14,19,21,25,33,38H,10-12H2,(H,35,37);3-11,23,29H,12-16H2,1-2H3,(H,32,34)/t20-,22+,25-;19-,24-;19-,21+,25+;23-/m1101/s1
• InChIKey: MRYVOMPFDXLVNF-UXVQRKBYSA-N
• XLogP: 18.66
• TPSA: 460.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.47
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

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-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 159654211) is (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N3CCO[C@H]4C[C@H]43)s2)CC1.CC1(c2nc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c(N[C@@H]3CCOC3)s2)CC1.COCCNc1sc(C2(C)CC2)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@H]2CC[C@H]2O)o1.

What is the InChIKey of (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is MRYVOMPFDXLVNF-UXVQRKBYSA-N. The full InChI is InChI=1S/C30H28N6O3S.C29H28N6O3S.C28H23F3N6O3.C28H28N6O3S/c1-30(11-12-30)28-32-24(27(40-28)36-13-14-38-22-16-20(22)36)26-34-35-29(39-26)33-25-21(37)15-18-9-5-6-10-19(18)23(31-25)17-7-3-2-4-8-17;1-29(12-13-29)27-32-23(26(39-27)30-19-11-14-37-16-19)25-34-35-28(38-25)33-24-21(36)15-18-9-5-6-10-20(18)22(31-24)17-7-3-2-4-8-17;29-28(30,31)17-13-20(33-19-10-11-21(19)38)24(32-14-17)26-36-37-27(40-26)35-25-22(39)12-16-8-4-5-9-18(16)23(34-25)15-6-2-1-3-7-15;1-28(12-13-28)26-31-22(25(38-26)29-14-15-36-2)24-33-34-27(37-24)32-23-20(35)16-18-10-6-7-11-19(18)21(30-23)17-8-4-3-5-9-17/h2-10,20,22,25H,11-16H2,1H3,(H,33,35);2-10,19,24,30H,11-16H2,1H3,(H,33,35);1-9,13-14,19,21,25,33,38H,10-12H2,(H,35,37);3-11,23,29H,12-16H2,1-2H3,(H,32,34)/t20-,22+,25-;19-,24-;19-,21+,25+;23-/m1101/s1.

What are the key properties of (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-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-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-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 2170.47 g/mol, XLogP of 18.66, 28 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-[[(1S,2R)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-(2-methoxyethylamino)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-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-[2-(1-methylcyclopropyl)-5-[[(3R)-oxolan-3-yl]amino]-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 159654211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).