N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C23H21ClFN5O3S — CID 166721887

About N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 166721887) has the molecular formula C23H21ClFN5O3S and a molecular weight of 501.97 g/mol. Its IUPAC name is N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 166721887
• Molecular Formula: C23H21ClFN5O3S
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.10
• IUPAC Name: N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccc(F)cc2)nc1Cl)c1ncco1
• InChI: InChI=1S/C23H21ClFN5O3S/c24-20-19(29-21(30-20)14-6-8-15(25)9-7-14)16(28-22(32)18-12-26-13-34-18)4-2-1-3-5-17(31)23-27-10-11-33-23/h6-13,16H,1-5H2,(H,28,32)(H,29,30)
• InChIKey: LFGDEAWQTQUGLL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 166721887) is N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is O=C(CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccc(F)cc2)nc1Cl)c1ncco1.

What is the InChIKey of N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The InChIKey is LFGDEAWQTQUGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3S/c24-20-19(29-21(30-20)14-6-8-15(25)9-7-14)16(28-22(32)18-12-26-13-34-18)4-2-1-3-5-17(31)23-27-10-11-33-23/h6-13,16H,1-5H2,(H,28,32)(H,29,30).

What are the key properties of N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166721887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).