2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

C35H51BrN2O3S — CID 173343550

IUPAC2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(CC(=O)Nc2cccc(CN3C=C(C)SC3)c2)cccc1C(C)=O
InChIInChI=1S/C35H50N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-35-31(19-17-21-33(35)29(3)38)24-34(39)36-32-20-16-18-30(23-32)26-37-25-28(2)41-27-37;/h16-21,23,25H,4-15,22,24,26-27H2,1-3H3,(H,36,39);1H
InChIKeyNNAGZGFSGYVDFS-UHFFFAOYSA-N
MW659.78 g/mol
LogP10.10
Rot. Bonds20

About 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173343550) has the molecular formula C35H51BrN2O3S and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
PubChem CID173343550
Molecular FormulaC35H51BrN2O3S
Molecular Weight659.78 g/mol
Exact Mass658.28
IUPAC Name2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(CC(=O)Nc2cccc(CN3C=C(C)SC3)c2)cccc1C(C)=O
InChIInChI=1S/C35H50N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-35-31(19-17-21-33(35)29(3)38)24-34(39)36-32-20-16-18-30(23-32)26-37-25-28(2)41-27-37;/h16-21,23,25H,4-15,22,24,26-27H2,1-3H3,(H,36,39);1H
InChIKeyNNAGZGFSGYVDFS-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-(3-acetyl-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342922
2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343493
2-(4-chloro-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57134920
2-(4-methoxy-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57057566
2-(3-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342880
2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343304
2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343342
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342252
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide
CID 174300525
4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
CID 173342862
2-dodecoxy-4-methoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
CID 173343263
2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57167913

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173343550) is 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(CC(=O)Nc2cccc(CN3C=C(C)SC3)c2)cccc1C(C)=O.
What is the InChIKey of 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The InChIKey is NNAGZGFSGYVDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-35-31(19-17-21-33(35)29(3)38)24-34(39)36-32-20-16-18-30(23-32)26-37-25-28(2)41-27-37;/h16-21,23,25H,4-15,22,24,26-27H2,1-3H3,(H,36,39);1H.
What are the key properties of 2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-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-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).