(2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide

C26H29FN4O5S2 — CID 59604320

About (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide

(2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide (PubChem CID 59604320) has the molecular formula C26H29FN4O5S2 and a molecular weight of 560.67 g/mol. Its IUPAC name is (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide
• PubChem CID: 59604320
• Molecular Formula: C26H29FN4O5S2
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.16
• IUPAC Name: (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide
• SMILES: CCc1c(C(=O)N2CCOc3ccc(-c4cnc(NC(=O)[C@H](C)NC)s4)cc3C2)ccc(S(C)(=O)=O)c1F
• InChI: InChI=1S/C26H29FN4O5S2/c1-5-18-19(7-9-22(23(18)27)38(4,34)35)25(33)31-10-11-36-20-8-6-16(12-17(20)14-31)21-13-29-26(37-21)30-24(32)15(2)28-3/h6-9,12-13,15,28H,5,10-11,14H2,1-4H3,(H,29,30,32)/t15-/m0/s1
• InChIKey: NJGGKBIWNGLLIB-HNNXBMFYSA-N
• XLogP: 3.50
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide (CID 59604320) is (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide is CCc1c(C(=O)N2CCOc3ccc(-c4cnc(NC(=O)[C@H](C)NC)s4)cc3C2)ccc(S(C)(=O)=O)c1F.

What is the InChIKey of (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide?

The InChIKey is NJGGKBIWNGLLIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29FN4O5S2/c1-5-18-19(7-9-22(23(18)27)38(4,34)35)25(33)31-10-11-36-20-8-6-16(12-17(20)14-31)21-13-29-26(37-21)30-24(32)15(2)28-3/h6-9,12-13,15,28H,5,10-11,14H2,1-4H3,(H,29,30,32)/t15-/m0/s1.

What are the key properties of (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide?

(2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide has a molecular weight of 560.67 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-thiazol-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 59604320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).