N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide

C33H46FN2O2S+ — CID 19923175

IUPACN-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1ccccc1-c1scc[n+]1CC
InChIInChI=1S/C33H45FN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-17-24-38-32-27(19-18-21-29(32)34)26-31(37)35-30-22-16-15-20-28(30)33-36(4-2)23-25-39-33/h15-16,18-23,25H,3-14,17,24,26H2,1-2H3/p+1
InChIKeyKCALYLTVWKOKTD-UHFFFAOYSA-O
MW553.81 g/mol
LogP9.12
Rot. Bonds19

About N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide

N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide (PubChem CID 19923175) has the molecular formula C33H46FN2O2S+ and a molecular weight of 553.81 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
PubChem CID19923175
Molecular FormulaC33H46FN2O2S+
Molecular Weight553.81 g/mol
Exact Mass553.33
IUPAC NameN-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1ccccc1-c1scc[n+]1CC
InChIInChI=1S/C33H45FN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-17-24-38-32-27(19-18-21-29(32)34)26-31(37)35-30-22-16-15-20-28(30)33-36(4-2)23-25-39-33/h15-16,18-23,25H,3-14,17,24,26H2,1-2H3/p+1
InChIKeyKCALYLTVWKOKTD-UHFFFAOYSA-O
XLogP9.12
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.81
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-3-[[3-[[[3-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide
CID 9873766
5-Methyl-3-[[3-[[[4-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide
CID 10008954
5-Methyl-3-[(4-[[[4-(tetradecyloxy]phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide
CID 10100347
5-Methyl-3-[[3-[[[4-(tetradecyloxy)phenyl]amino]carbonyl]phenyl]methyl]thiazolium bromide
CID 10031504
2-(4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
CID 10348353
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 118117023
N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)propanamide bromide
CID 10031944
2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
CID 10077931
N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide
CID 10393820
5-Methyl-3-[[2-[[[4-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide
CID 10438794
5-Methyl-3-[[2-[[[3-(tetradecyloxy)phenyl]acetyl]amino]phenyl]methyl]thiazolium bromide
CID 10461467
5-(2-methylpropanoylamino)-2-propoxy-N-[1-[3-(1,3-thiazol-2-yl)phenyl]ethyl]benzamide
CID 141730949

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide?
The IUPAC name of N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide (CID 19923175) is N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide?
The canonical SMILES for N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide is CCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1ccccc1-c1scc[n+]1CC.
What is the InChIKey of N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide?
The InChIKey is KCALYLTVWKOKTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45FN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-17-24-38-32-27(19-18-21-29(32)34)26-31(37)35-30-22-16-15-20-28(30)33-36(4-2)23-25-39-33/h15-16,18-23,25H,3-14,17,24,26H2,1-2H3/p+1.
What are the key properties of N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide?
N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide has a molecular weight of 553.81 g/mol, XLogP of 9.12, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide is sourced from PubChem (CID 19923175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).