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

C35H51BrN2O4S — CID 173343112

IUPAC2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(OCC(=O)Nc2cccc(CN3CSC=C3C)c2)cccc1C(C)=O
InChIInChI=1S/C35H50N2O4S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-35-32(29(3)38)20-17-21-33(35)41-25-34(39)36-31-19-16-18-30(23-31)24-37-27-42-26-28(37)2;/h16-21,23,26H,4-15,22,24-25,27H2,1-3H3,(H,36,39);1H
InChIKeyBFIIRIMOVKVWRW-UHFFFAOYSA-N
MW675.77 g/mol
LogP9.93
Rot. Bonds21

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

2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173343112) has the molecular formula C35H51BrN2O4S and a molecular weight of 675.77 g/mol. Its IUPAC name is 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
PubChem CID173343112
Molecular FormulaC35H51BrN2O4S
Molecular Weight675.77 g/mol
Exact Mass674.28
IUPAC Name2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(OCC(=O)Nc2cccc(CN3CSC=C3C)c2)cccc1C(C)=O
InChIInChI=1S/C35H50N2O4S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-35-32(29(3)38)20-17-21-33(35)41-25-34(39)36-31-19-16-18-30(23-31)24-37-27-42-26-28(37)2;/h16-21,23,26H,4-15,22,24-25,27H2,1-3H3,(H,36,39);1H
InChIKeyBFIIRIMOVKVWRW-UHFFFAOYSA-N
XLogP9.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342644
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173342376
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(2-tetradecoxyphenyl)acetamide
CID 173343128
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide
CID 173343348
2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343512
2-(4-chloro-2-tetradecoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57122127
3-fluoro-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
CID 57034803
2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343342
2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343304
2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57047242
2-(3-acetyl-2-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57247666
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342922

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173343112) is 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(OCC(=O)Nc2cccc(CN3CSC=C3C)c2)cccc1C(C)=O.
What is the InChIKey of 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The InChIKey is BFIIRIMOVKVWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O4S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-35-32(29(3)38)20-17-21-33(35)41-25-34(39)36-31-19-16-18-30(23-31)24-37-27-42-26-28(37)2;/h16-21,23,26H,4-15,22,24-25,27H2,1-3H3,(H,36,39);1H.
What are the key properties of 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 675.77 g/mol, XLogP of 9.93, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).