N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

C21H20ClFN2O2S — CID 46429536

IUPACN-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N(C)CCOc1ccccc1Cl
InChIInChI=1S/C21H20ClFN2O2S/c1-14-20(28-19(24-14)13-15-7-9-16(23)10-8-15)21(26)25(2)11-12-27-18-6-4-3-5-17(18)22/h3-10H,11-13H2,1-2H3
InChIKeyOKLAVPUOVUAEDR-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.99
Rot. Bonds7

About N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 46429536) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID46429536
Molecular FormulaC21H20ClFN2O2S
Molecular Weight418.92 g/mol
Exact Mass418.09
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N(C)CCOc1ccccc1Cl
InChIInChI=1S/C21H20ClFN2O2S/c1-14-20(28-19(24-14)13-15-7-9-16(23)10-8-15)21(26)25(2)11-12-27-18-6-4-3-5-17(18)22/h3-10H,11-13H2,1-2H3
InChIKeyOKLAVPUOVUAEDR-UHFFFAOYSA-N
XLogP4.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (CID 46429536) is N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N(C)CCOc1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is OKLAVPUOVUAEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c1-14-20(28-19(24-14)13-15-7-9-16(23)10-8-15)21(26)25(2)11-12-27-18-6-4-3-5-17(18)22/h3-10H,11-13H2,1-2H3.
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 418.92 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46429536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).