2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide

C22H23ClFN5O4S — CID 3781424

About 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3781424) has the molecular formula C22H23ClFN5O4S and a molecular weight of 507.98 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

• Compound Name: 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
• PubChem CID: 3781424
• Molecular Formula: C22H23ClFN5O4S
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.11
• IUPAC Name: 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
• SMILES: O=C(NNC(=O)C1CCCNC1=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
• InChI: InChI=1S/C22H23ClFN5O4S/c23-14-4-1-5-15(24)17(14)22(33)29-9-6-12(7-10-29)21-26-16(11-34-21)20(32)28-27-19(31)13-3-2-8-25-18(13)30/h1,4-5,11-13H,2-3,6-10H2,(H,25,30)(H,27,31)(H,28,32)
• InChIKey: MCNWUTXVEIMOAL-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?

The IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide (CID 3781424) is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide.

What is the SMILES notation for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?

The canonical SMILES for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide is O=C(NNC(=O)C1CCCNC1=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1.

What is the InChIKey of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?

The InChIKey is MCNWUTXVEIMOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4S/c23-14-4-1-5-15(24)17(14)22(33)29-9-6-12(7-10-29)21-26-16(11-34-21)20(32)28-27-19(31)13-3-2-8-25-18(13)30/h1,4-5,11-13H,2-3,6-10H2,(H,25,30)(H,27,31)(H,28,32).

What are the key properties of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 507.98 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3781424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).