(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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one

C30H28N6O3S — CID 154992071

About (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one (PubChem CID 154992071) has the molecular formula C30H28N6O3S and a molecular weight of 552.66 g/mol. Its IUPAC name is (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one.

Molecular Properties

• Compound Name: (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
• PubChem CID: 154992071
• Molecular Formula: C30H28N6O3S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.19
• IUPAC Name: (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
• SMILES: CC1(c2nc(-c3nnc(N[C@H]4C=C(c5ccccc5)c5ccccc5NC4=O)o3)c(N3CCO[C@H]4C[C@H]43)s2)CC1
• InChI: InChI=1S/C30H28N6O3S/c1-30(11-12-30)28-33-24(27(40-28)36-13-14-38-23-16-22(23)36)26-34-35-29(39-26)32-21-15-19(17-7-3-2-4-8-17)18-9-5-6-10-20(18)31-25(21)37/h2-10,15,21-23H,11-14,16H2,1H3,(H,31,37)(H,32,35)/t21-,22+,23-/m0/s1
• InChIKey: MIWSWCXAGGJBLR-ZRBLBEILSA-N
• XLogP: 5.09
• TPSA: 105.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one?

The IUPAC name of (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one (CID 154992071) is (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one.

What is the SMILES notation for (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one?

The canonical SMILES for (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one is CC1(c2nc(-c3nnc(N[C@H]4C=C(c5ccccc5)c5ccccc5NC4=O)o3)c(N3CCO[C@H]4C[C@H]43)s2)CC1.

What is the InChIKey of (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one?

The InChIKey is MIWSWCXAGGJBLR-ZRBLBEILSA-N. The full InChI is InChI=1S/C30H28N6O3S/c1-30(11-12-30)28-33-24(27(40-28)36-13-14-38-23-16-22(23)36)26-34-35-29(39-26)32-21-15-19(17-7-3-2-4-8-17)18-9-5-6-10-20(18)31-25(21)37/h2-10,15,21-23H,11-14,16H2,1H3,(H,31,37)(H,32,35)/t21-,22+,23-/m0/s1.

What are the key properties of (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one has a molecular weight of 552.66 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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]-5-phenyl-1,3-dihydro-1-benzazepin-2-one is sourced from PubChem (CID 154992071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).