tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate

C30H33FN4O5S — CID 59503801

About tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate

tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate (PubChem CID 59503801) has the molecular formula C30H33FN4O5S and a molecular weight of 580.68 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate
• PubChem CID: 59503801
• Molecular Formula: C30H33FN4O5S
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.22
• IUPAC Name: tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate
• SMILES: COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3C3CCCN(C(=O)OC(C)(C)C)CC3)cs1)C2
• InChI: InChI=1S/C30H33FN4O5S/c1-30(2,3)40-29(38)34-12-5-6-18(11-13-34)22-10-8-20(31)14-24(22)32-26(36)25-17-41-28(33-25)35-16-19-7-9-21(39-4)15-23(19)27(35)37/h7-10,14-15,17-18H,5-6,11-13,16H2,1-4H3,(H,32,36)
• InChIKey: LSPIMDNIJVEMFW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate (CID 59503801) is tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate is COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3C3CCCN(C(=O)OC(C)(C)C)CC3)cs1)C2.

What is the InChIKey of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate?

The InChIKey is LSPIMDNIJVEMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O5S/c1-30(2,3)40-29(38)34-12-5-6-18(11-13-34)22-10-8-20(31)14-24(22)32-26(36)25-17-41-28(33-25)35-16-19-7-9-21(39-4)15-23(19)27(35)37/h7-10,14-15,17-18H,5-6,11-13,16H2,1-4H3,(H,32,36).

What are the key properties of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate?

tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate is sourced from PubChem (CID 59503801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).