2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide

C36H55BrN2O2S — CID 173342318

IUPAC2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)(C)C
InChIInChI=1S/C36H54N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-40-35-31(18-17-19-33(35)36(2,3)4)27-34(39)37-32-22-20-30(21-23-32)28-38-24-26-41-29-38;/h17-24,26H,5-16,25,27-29H2,1-4H3,(H,37,39);1H
InChIKeyUDVJVQQPPPBYAL-UHFFFAOYSA-N
MW659.82 g/mol
LogP10.80
Rot. Bonds19

About 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide

2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide (PubChem CID 173342318) has the molecular formula C36H55BrN2O2S and a molecular weight of 659.82 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
PubChem CID173342318
Molecular FormulaC36H55BrN2O2S
Molecular Weight659.82 g/mol
Exact Mass658.32
IUPAC Name2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)(C)C
InChIInChI=1S/C36H54N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-40-35-31(18-17-19-33(35)36(2,3)4)27-34(39)37-32-22-20-30(21-23-32)28-38-24-26-41-29-38;/h17-24,26H,5-16,25,27-29H2,1-4H3,(H,37,39);1H
InChIKeyUDVJVQQPPPBYAL-UHFFFAOYSA-N
XLogP10.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 510.80
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-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57057372
2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57167913
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343390
2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342451
2-(4-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343056
2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57086684
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342922
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342925
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57053445
2-(4-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343195
2-(3-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342880

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide (CID 173342318) is 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The InChIKey is UDVJVQQPPPBYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-40-35-31(18-17-19-33(35)36(2,3)4)27-34(39)37-32-22-20-30(21-23-32)28-38-24-26-41-29-38;/h17-24,26H,5-16,25,27-29H2,1-4H3,(H,37,39);1H.
What are the key properties of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide has a molecular weight of 659.82 g/mol, XLogP of 10.80, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173342318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).