N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide

C22H21ClFN5O3S2 — CID 3825262

About N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide

N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide (PubChem CID 3825262) has the molecular formula C22H21ClFN5O3S2 and a molecular weight of 522.03 g/mol. Its IUPAC name is N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
• PubChem CID: 3825262
• Molecular Formula: C22H21ClFN5O3S2
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.08
• IUPAC Name: N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
• SMILES: Cc1nc(C)c(C(=O)NNC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)s1
• InChI: InChI=1S/C22H21ClFN5O3S2/c1-11-18(34-12(2)25-11)20(31)28-27-19(30)16-10-33-21(26-16)13-6-8-29(9-7-13)22(32)17-14(23)4-3-5-15(17)24/h3-5,10,13H,6-9H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: ZFIXLQUVKZEANK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide?

The IUPAC name of N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide (CID 3825262) is N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide.

What is the SMILES notation for N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide?

The canonical SMILES for N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide is Cc1nc(C)c(C(=O)NNC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)s1.

What is the InChIKey of N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide?

The InChIKey is ZFIXLQUVKZEANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S2/c1-11-18(34-12(2)25-11)20(31)28-27-19(30)16-10-33-21(26-16)13-6-8-29(9-7-13)22(32)17-14(23)4-3-5-15(17)24/h3-5,10,13H,6-9H2,1-2H3,(H,27,30)(H,28,31).

What are the key properties of N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide?

N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 522.03 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 3825262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).