4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide

C26H22FN3O3S2 — CID 157160197

About 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide

4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide (PubChem CID 157160197) has the molecular formula C26H22FN3O3S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
• PubChem CID: 157160197
• Molecular Formula: C26H22FN3O3S2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.11
• IUPAC Name: 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
• SMILES: C[C@H](CC(=O)c1nc(-c2ncc(-c3ccc(F)cc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
• InChI: InChI=1S/C26H22FN3O3S2/c1-14(15-2-6-18(7-3-15)24(32)30-33)12-20(31)22-23(17-4-5-17)35-26(29-22)25-28-13-21(34-25)16-8-10-19(27)11-9-16/h2-3,6-11,13-14,17,33H,4-5,12H2,1H3,(H,30,32)/t14-/m1/s1
• InChIKey: AMGYXAOQYLBYAC-CQSZACIVSA-N
• XLogP: 6.45
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?

The IUPAC name of 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide (CID 157160197) is 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?

The canonical SMILES for 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide is C[C@H](CC(=O)c1nc(-c2ncc(-c3ccc(F)cc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1.

What is the InChIKey of 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?

The InChIKey is AMGYXAOQYLBYAC-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22FN3O3S2/c1-14(15-2-6-18(7-3-15)24(32)30-33)12-20(31)22-23(17-4-5-17)35-26(29-22)25-28-13-21(34-25)16-8-10-19(27)11-9-16/h2-3,6-11,13-14,17,33H,4-5,12H2,1H3,(H,30,32)/t14-/m1/s1.

What are the key properties of 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?

4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide has a molecular weight of 507.61 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide is sourced from PubChem (CID 157160197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).