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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Related Compounds

[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184039
N,N-diethyl-4,5-bis(4-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10069331
4-ethoxy-N-{2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}benzamide
CID 7207738
2-(4-ethoxyphenyl)-N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}acetamide
CID 7216480
N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-4-methoxybenzamide
CID 7518131
[2-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 10113123
5-benzyl-N-(2-(4-ethoxybenzamido)ethyl)-4-phenylthiazole-2-carboxamide
CID 46885246
[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184040
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038062
3-fluoro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]-2-methoxybenzamide
CID 71715448
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 71499173
US10065972, Example 137
CID 124154236

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).