N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide

C22H23FN2O2S — CID 11960929

IUPACN-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCCN(CCCOc1ccc(F)cc1)C(=O)c1nc(C)sc1-c1ccccc1
InChIInChI=1S/C22H23FN2O2S/c1-3-25(14-7-15-27-19-12-10-18(23)11-13-19)22(26)20-21(28-16(2)24-20)17-8-5-4-6-9-17/h4-6,8-13H,3,7,14-15H2,1-2H3
InChIKeyWJRQWWJMRUBYIP-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.19
Rot. Bonds8

About N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide

N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 11960929) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID11960929
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC NameN-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCCN(CCCOc1ccc(F)cc1)C(=O)c1nc(C)sc1-c1ccccc1
InChIInChI=1S/C22H23FN2O2S/c1-3-25(14-7-15-27-19-12-10-18(23)11-13-19)22(26)20-21(28-16(2)24-20)17-8-5-4-6-9-17/h4-6,8-13H,3,7,14-15H2,1-2H3
InChIKeyWJRQWWJMRUBYIP-UHFFFAOYSA-N
XLogP5.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (CID 11960929) is N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is CCN(CCCOc1ccc(F)cc1)C(=O)c1nc(C)sc1-c1ccccc1.
What is the InChIKey of N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is WJRQWWJMRUBYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-3-25(14-7-15-27-19-12-10-18(23)11-13-19)22(26)20-21(28-16(2)24-20)17-8-5-4-6-9-17/h4-6,8-13H,3,7,14-15H2,1-2H3.
What are the key properties of N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11960929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).