2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide

C24H22Cl2FN3O3S — CID 3766319

IUPAC2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCOc1ccccc1Cl)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C24H22Cl2FN3O3S/c25-16-4-1-2-7-20(16)33-13-10-28-22(31)19-14-34-23(29-19)15-8-11-30(12-9-15)24(32)21-17(26)5-3-6-18(21)27/h1-7,14-15H,8-13H2,(H,28,31)
InChIKeyFZCBVXBNAGBOPU-UHFFFAOYSA-N
MW522.43 g/mol
LogP5.42
Rot. Bonds7

About 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3766319) has the molecular formula C24H22Cl2FN3O3S and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID3766319
Molecular FormulaC24H22Cl2FN3O3S
Molecular Weight522.43 g/mol
Exact Mass521.07
IUPAC Name2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCOc1ccccc1Cl)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C24H22Cl2FN3O3S/c25-16-4-1-2-7-20(16)33-13-10-28-22(31)19-14-34-23(29-19)15-8-11-30(12-9-15)24(32)21-17(26)5-3-6-18(21)27/h1-7,14-15H,8-13H2,(H,28,31)
InChIKeyFZCBVXBNAGBOPU-UHFFFAOYSA-N
XLogP5.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide (CID 3766319) is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide is O=C(NCCOc1ccccc1Cl)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-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FZCBVXBNAGBOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O3S/c25-16-4-1-2-7-20(16)33-13-10-28-22(31)19-14-34-23(29-19)15-8-11-30(12-9-15)24(32)21-17(26)5-3-6-18(21)27/h1-7,14-15H,8-13H2,(H,28,31).
What are the key properties of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide?
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 522.43 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[2-(2-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3766319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).