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

C33H46FN2O2S+ — CID 19925009

IUPACN-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1cccc(-c2scc[n+]2CC)c1
InChIInChI=1S/C33H45FN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-38-32-27(18-17-21-30(32)34)26-31(37)35-29-20-16-19-28(25-29)33-36(4-2)22-24-39-33/h16-22,24-25H,3-15,23,26H2,1-2H3/p+1
InChIKeyDOKTTXSRWVCMKO-UHFFFAOYSA-O
MW553.81 g/mol
LogP9.12
Rot. Bonds19

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

N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide (PubChem CID 19925009) has the molecular formula C33H46FN2O2S+ and a molecular weight of 553.81 g/mol. Its IUPAC name is N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
PubChem CID19925009
Molecular FormulaC33H46FN2O2S+
Molecular Weight553.81 g/mol
Exact Mass553.33
IUPAC NameN-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1cccc(-c2scc[n+]2CC)c1
InChIInChI=1S/C33H45FN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-38-32-27(18-17-21-30(32)34)26-31(37)35-29-20-16-19-28(25-29)33-36(4-2)22-24-39-33/h16-22,24-25H,3-15,23,26H2,1-2H3/p+1
InChIKeyDOKTTXSRWVCMKO-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

2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19925397
2-(3-fluoro-2-tetradecoxyphenyl)-N-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19924081
2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57086684
2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride
CID 19924953
2-(3-fluoro-2-hexadecoxyphenyl)-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide bromide
CID 19925372
2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19923780
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19924339
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride
CID 19924338
N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide
CID 19924748
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
N-(3-heptoxyphenyl)-2-(2-methylphenyl)acetamide
CID 43877403
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343550

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide?
The IUPAC name of N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide (CID 19925009) is N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide.
What is the SMILES notation for N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide?
The canonical SMILES for N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide is CCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1cccc(-c2scc[n+]2CC)c1.
What is the InChIKey of N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide?
The InChIKey is DOKTTXSRWVCMKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45FN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-38-32-27(18-17-21-30(32)34)26-31(37)35-29-20-16-19-28(25-29)33-36(4-2)22-24-39-33/h16-22,24-25H,3-15,23,26H2,1-2H3/p+1.
What are the key properties of N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide?
N-[3-(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-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide is sourced from PubChem (CID 19925009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).