N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide

C31H45BrN2O2S — CID 173343268

IUPACN-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1cccc(NC(=O)c2cccc(CN3C=CSC3)c2)c1
InChIInChI=1S/C31H44N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-35-30-19-15-18-29(24-30)32-31(34)28-17-14-16-27(23-28)25-33-20-22-36-26-33;/h14-20,22-24H,2-13,21,25-26H2,1H3,(H,32,34);1H
InChIKeyOEQNAHFFTLAEEW-UHFFFAOYSA-N
MW589.68 g/mol
LogP9.57
Rot. Bonds18

About N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide

N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide (PubChem CID 173343268) has the molecular formula C31H45BrN2O2S and a molecular weight of 589.68 g/mol. Its IUPAC name is N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide.

Molecular Properties

Compound NameN-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
PubChem CID173343268
Molecular FormulaC31H45BrN2O2S
Molecular Weight589.68 g/mol
Exact Mass588.24
IUPAC NameN-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1cccc(NC(=O)c2cccc(CN3C=CSC3)c2)c1
InChIInChI=1S/C31H44N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-35-30-19-15-18-29(24-30)32-31(34)28-17-14-16-27(23-28)25-33-20-22-36-26-33;/h14-20,22-24H,2-13,21,25-26H2,1H3,(H,32,34);1H
InChIKeyOEQNAHFFTLAEEW-UHFFFAOYSA-N
XLogP9.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343195
N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173342645
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342549
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342567
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342922
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57244962
2-(4-methoxy-3-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57315785
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57086684
N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343379
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342252
3-chloro-N-(3-hexoxyphenyl)benzamide
CID 17094792

Frequently Asked Questions

What is the IUPAC name of N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The IUPAC name of N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide (CID 173343268) is N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide.
What is the SMILES notation for N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The canonical SMILES for N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1cccc(NC(=O)c2cccc(CN3C=CSC3)c2)c1.
What is the InChIKey of N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The InChIKey is OEQNAHFFTLAEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-35-30-19-15-18-29(24-30)32-31(34)28-17-14-16-27(23-28)25-33-20-22-36-26-33;/h14-20,22-24H,2-13,21,25-26H2,1H3,(H,32,34);1H.
What are the key properties of N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide has a molecular weight of 589.68 g/mol, XLogP of 9.57, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide is sourced from PubChem (CID 173343268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).