N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide

C32H45N2O2S+ — CID 19924748

IUPACN-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1ccccc1CC(=O)Nc1ccc(-c2scc[n+]2C)cc1
InChIInChI=1S/C32H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-24-36-30-18-15-14-17-28(30)26-31(35)33-29-21-19-27(20-22-29)32-34(2)23-25-37-32/h14-15,17-23,25H,3-13,16,24,26H2,1-2H3/p+1
InChIKeyKWDJVWALLJGTER-UHFFFAOYSA-O
MW521.79 g/mol
LogP8.50
Rot. Bonds18

About N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide

N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide (PubChem CID 19924748) has the molecular formula C32H45N2O2S+ and a molecular weight of 521.79 g/mol. Its IUPAC name is N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide
PubChem CID19924748
Molecular FormulaC32H45N2O2S+
Molecular Weight521.79 g/mol
Exact Mass521.32
IUPAC NameN-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide
SMILESCCCCCCCCCCCCCCOc1ccccc1CC(=O)Nc1ccc(-c2scc[n+]2C)cc1
InChIInChI=1S/C32H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-24-36-30-18-15-14-17-28(30)26-31(35)33-29-21-19-27(20-22-29)32-34(2)23-25-37-32/h14-15,17-23,25H,3-13,16,24,26H2,1-2H3/p+1
InChIKeyKWDJVWALLJGTER-UHFFFAOYSA-O
XLogP8.50
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 58.50
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-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19924339
2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19923383
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride
CID 19924338
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-tetradecoxyphenyl)-N-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19924081
2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
CID 19923780
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
N-(4-hexoxyphenyl)-2-(2-methylphenyl)acetamide
CID 26163356
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
N-(3-heptoxyphenyl)-2-(2-methylphenyl)acetamide
CID 43877403
N-[3-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(3-fluoro-2-tetradecoxyphenyl)acetamide
CID 19925009
1-(2-tetradecoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
CID 19923435

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide?
The IUPAC name of N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide (CID 19924748) is N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide.
What is the SMILES notation for N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide?
The canonical SMILES for N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide is CCCCCCCCCCCCCCOc1ccccc1CC(=O)Nc1ccc(-c2scc[n+]2C)cc1.
What is the InChIKey of N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide?
The InChIKey is KWDJVWALLJGTER-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-24-36-30-18-15-14-17-28(30)26-31(35)33-29-21-19-27(20-22-29)32-34(2)23-25-37-32/h14-15,17-23,25H,3-13,16,24,26H2,1-2H3/p+1.
What are the key properties of N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide?
N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide has a molecular weight of 521.79 g/mol, XLogP of 8.50, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]-2-(2-tetradecoxyphenyl)acetamide is sourced from PubChem (CID 19924748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).