tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate

C28H26ClN3O4S — CID 69051089

About tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate

tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 69051089) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate
• PubChem CID: 69051089
• Molecular Formula: C28H26ClN3O4S
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.13
• IUPAC Name: tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate
• SMILES: C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(-c2nccs2)c1)c1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H26ClN3O4S/c1-17(18-8-10-19(11-9-18)27(34)36-28(2,3)4)32-24(33)23-15-21(29)16-31-25(23)35-22-7-5-6-20(14-22)26-30-12-13-37-26/h5-17H,1-4H3,(H,32,33)/t17-/m0/s1
• InChIKey: ZRRANLPZUAITRG-KRWDZBQOSA-N
• XLogP: 7.10
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate?

The IUPAC name of tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 69051089) is tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate is C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(-c2nccs2)c1)c1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate?

The InChIKey is ZRRANLPZUAITRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-17(18-8-10-19(11-9-18)27(34)36-28(2,3)4)32-24(33)23-15-21(29)16-31-25(23)35-22-7-5-6-20(14-22)26-30-12-13-37-26/h5-17H,1-4H3,(H,32,33)/t17-/m0/s1.

What are the key properties of tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate?

tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 536.05 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 69051089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).