2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide

C22H24ClFN4O4S — CID 55789302

About 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide

2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide (PubChem CID 55789302) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide
• PubChem CID: 55789302
• Molecular Formula: C22H24ClFN4O4S
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1
• InChI: InChI=1S/C22H24ClFN4O4S/c1-12(2)25-20(30)22(32)28-8-6-27(7-9-28)21(31)18-13(3)10-17(33-18)26-19(29)15-5-4-14(24)11-16(15)23/h4-5,10-12H,6-9H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: CZXWIKWWTGAJSD-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide?

The IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide (CID 55789302) is 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide.

What is the SMILES notation for 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide?

The canonical SMILES for 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1.

What is the InChIKey of 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide?

The InChIKey is CZXWIKWWTGAJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c1-12(2)25-20(30)22(32)28-8-6-27(7-9-28)21(31)18-13(3)10-17(33-18)26-19(29)15-5-4-14(24)11-16(15)23/h4-5,10-12H,6-9H2,1-3H3,(H,25,30)(H,26,29).

What are the key properties of 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide?

2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide has a molecular weight of 494.98 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-N-[4-methyl-5-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 55789302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).