(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C30H25N7O2S — CID 162002451

About (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-cyclopropylpyrimidin-5-yl)-2-ethyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 162002451) has the molecular formula C30H25N7O2S and a molecular weight of 547.64 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 162002451
• Molecular Formula: C30H25N7O2S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.18
• IUPAC Name: (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: CCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(-c2cnc(C3CC3)nc2)s1
• InChI: InChI=1S/C30H25N7O2S/c1-2-23-33-25(26(40-23)20-15-31-27(32-16-20)18-12-13-18)29-36-37-30(39-29)35-28-22(38)14-19-10-6-7-11-21(19)24(34-28)17-8-4-3-5-9-17/h3-11,15-16,18,28H,2,12-14H2,1H3,(H,35,37)/t28-/m1/s1
• InChIKey: YSJVYYSOTVRKBW-MUUNZHRXSA-N
• XLogP: 5.49
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 162002451) is (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(-c2cnc(C3CC3)nc2)s1.

What is the InChIKey of (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is YSJVYYSOTVRKBW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H25N7O2S/c1-2-23-33-25(26(40-23)20-15-31-27(32-16-20)18-12-13-18)29-36-37-30(39-29)35-28-22(38)14-19-10-6-7-11-21(19)24(34-28)17-8-4-3-5-9-17/h3-11,15-16,18,28H,2,12-14H2,1H3,(H,35,37)/t28-/m1/s1.

What are the key properties of (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-cyclopropylpyrimidin-5-yl)-2-ethyl-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 547.64 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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 162002451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).