2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

C35H51BrN2O3S — CID 173343040

IUPAC2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2CN2CSC=C2C)cc1C(C)=O
InChIInChI=1S/C35H50N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-40-34-21-20-30(23-32(34)29(3)38)24-35(39)36-33-19-16-15-18-31(33)25-37-27-41-26-28(37)2;/h15-16,18-21,23,26H,4-14,17,22,24-25,27H2,1-3H3,(H,36,39);1H
InChIKeyYSBRYHIMFJGBIU-UHFFFAOYSA-N
MW659.78 g/mol
LogP10.10
Rot. Bonds20

About 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173343040) has the molecular formula C35H51BrN2O3S and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
PubChem CID173343040
Molecular FormulaC35H51BrN2O3S
Molecular Weight659.78 g/mol
Exact Mass658.28
IUPAC Name2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2CN2CSC=C2C)cc1C(C)=O
InChIInChI=1S/C35H50N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-40-34-21-20-30(23-32(34)29(3)38)24-35(39)36-33-19-16-15-18-31(33)25-37-27-41-26-28(37)2;/h15-16,18-21,23,26H,4-14,17,22,24-25,27H2,1-3H3,(H,36,39);1H
InChIKeyYSBRYHIMFJGBIU-UHFFFAOYSA-N
XLogP10.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343630
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57291304
2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57081441
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57017045
2-(3-acetyl-2-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57247666
N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173343728
3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57045555
4-methoxy-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57238770
3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
CID 57324758
2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57113749
N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide
CID 173343183
N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342684

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173343040) is 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2CN2CSC=C2C)cc1C(C)=O.
What is the InChIKey of 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The InChIKey is YSBRYHIMFJGBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-40-34-21-20-30(23-32(34)29(3)38)24-35(39)36-33-19-16-15-18-31(33)25-37-27-41-26-28(37)2;/h15-16,18-21,23,26H,4-14,17,22,24-25,27H2,1-3H3,(H,36,39);1H.
What are the key properties of 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 659.78 g/mol, XLogP of 10.10, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).