N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide

C36H55BrN2O2S — CID 173342684

IUPACN-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccccc2CN2CSC=C2C)cc1C(C)(C)C
InChIInChI=1S/C36H54N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-40-34-23-22-31(25-33(34)36(3,4)5)37-35(39)32-21-18-17-20-30(32)26-38-28-41-27-29(38)2;/h17-18,20-23,25,27H,6-16,19,24,26,28H2,1-5H3,(H,37,39);1H
InChIKeyPCHJQXBUSUWXCD-UHFFFAOYSA-N
MW659.82 g/mol
LogP11.26
Rot. Bonds18

About N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide

N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide (PubChem CID 173342684) has the molecular formula C36H55BrN2O2S and a molecular weight of 659.82 g/mol. Its IUPAC name is N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide.

Molecular Properties

Compound NameN-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
PubChem CID173342684
Molecular FormulaC36H55BrN2O2S
Molecular Weight659.82 g/mol
Exact Mass658.32
IUPAC NameN-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccccc2CN2CSC=C2C)cc1C(C)(C)C
InChIInChI=1S/C36H54N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-40-34-23-22-31(25-33(34)36(3,4)5)37-35(39)32-21-18-17-20-30(32)26-38-28-41-27-29(38)2;/h17-18,20-23,25,27H,6-16,19,24,26,28H2,1-5H3,(H,37,39);1H
InChIKeyPCHJQXBUSUWXCD-UHFFFAOYSA-N
XLogP11.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 511.26
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

3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
CID 57324758
2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343512
N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173343728
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173342376
2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343040
4-methoxy-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57238770
3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57045555
3-fluoro-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
CID 57034803
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(2-tetradecoxyphenyl)acetamide
CID 173343128
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343630
3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
CID 57152450
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57291304

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide?
The IUPAC name of N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide (CID 173342684) is N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide.
What is the SMILES notation for N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide?
The canonical SMILES for N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccccc2CN2CSC=C2C)cc1C(C)(C)C.
What is the InChIKey of N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide?
The InChIKey is PCHJQXBUSUWXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-40-34-23-22-31(25-33(34)36(3,4)5)37-35(39)32-21-18-17-20-30(32)26-38-28-41-27-29(38)2;/h17-18,20-23,25,27H,6-16,19,24,26,28H2,1-5H3,(H,37,39);1H.
What are the key properties of N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide?
N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide has a molecular weight of 659.82 g/mol, XLogP of 11.26, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide is sourced from PubChem (CID 173342684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).