2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide

C32H45FN2O3S — CID 57244962

IUPAC2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(CN3C=CSC3)c2)cc1F
InChIInChI=1S/C32H45FN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-37-31-18-17-29(23-30(31)33)38-25-32(36)34-28-16-14-15-27(22-28)24-35-19-21-39-26-35/h14-19,21-23H,2-13,20,24-26H2,1H3,(H,34,36)
InChIKeyBOCQYIJIRRCUFO-UHFFFAOYSA-N
MW556.79 g/mol
LogP8.90
Rot. Bonds20

About 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide

2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (PubChem CID 57244962) has the molecular formula C32H45FN2O3S and a molecular weight of 556.79 g/mol. Its IUPAC name is 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
PubChem CID57244962
Molecular FormulaC32H45FN2O3S
Molecular Weight556.79 g/mol
Exact Mass556.31
IUPAC Name2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(CN3C=CSC3)c2)cc1F
InChIInChI=1S/C32H45FN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-37-31-18-17-29(23-30(31)33)38-25-32(36)34-28-16-14-15-27(22-28)24-35-19-21-39-26-35/h14-19,21-23H,2-13,20,24-26H2,1H3,(H,34,36)
InChIKeyBOCQYIJIRRCUFO-UHFFFAOYSA-N
XLogP8.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 58.90
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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Related Compounds

2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342567
2-(4-methoxy-3-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57315785
2-(4-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343195
2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57086684
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924730
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342549
N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343268
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342922
2-(4-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343056
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57297568
2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343342
2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342644

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (CID 57244962) is 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(CN3C=CSC3)c2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The InChIKey is BOCQYIJIRRCUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-37-31-18-17-29(23-30(31)33)38-25-32(36)34-28-16-14-15-27(22-28)24-35-19-21-39-26-35/h14-19,21-23H,2-13,20,24-26H2,1H3,(H,34,36).
What are the key properties of 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide has a molecular weight of 556.79 g/mol, XLogP of 8.90, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 57244962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).