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

C38H59BrN2O2S — CID 173342451

IUPAC2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1CC(=O)Nc1ccc(CN2C=CSC2)cc1
InChIInChI=1S/C38H58N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-42-36-29-34(38(2,3)4)22-21-33(36)28-37(41)39-35-23-19-32(20-24-35)30-40-25-27-43-31-40;/h19-25,27,29H,5-18,26,28,30-31H2,1-4H3,(H,39,41);1H
InChIKeyWMQCDOLVXPWJJZ-UHFFFAOYSA-N
MW687.87 g/mol
LogP11.58
Rot. Bonds21

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

2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide (PubChem CID 173342451) has the molecular formula C38H59BrN2O2S and a molecular weight of 687.87 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
PubChem CID173342451
Molecular FormulaC38H59BrN2O2S
Molecular Weight687.87 g/mol
Exact Mass686.35
IUPAC Name2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1CC(=O)Nc1ccc(CN2C=CSC2)cc1
InChIInChI=1S/C38H58N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-42-36-29-34(38(2,3)4)22-21-33(36)28-37(41)39-35-23-19-32(20-24-35)30-40-25-27-43-31-40;/h19-25,27,29H,5-18,26,28,30-31H2,1-4H3,(H,39,41);1H
InChIKeyWMQCDOLVXPWJJZ-UHFFFAOYSA-N
XLogP11.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.87
LogP ≤ 511.58
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-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342318
2-(4-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343056
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-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342290
2-(4-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343195
2-(4-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342703
N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343379
2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342423
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide (CID 173342451) is 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1CC(=O)Nc1ccc(CN2C=CSC2)cc1.
What is the InChIKey of 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The InChIKey is WMQCDOLVXPWJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-42-36-29-34(38(2,3)4)22-21-33(36)28-37(41)39-35-23-19-32(20-24-35)30-40-25-27-43-31-40;/h19-25,27,29H,5-18,26,28,30-31H2,1-4H3,(H,39,41);1H.
What are the key properties of 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide has a molecular weight of 687.87 g/mol, XLogP of 11.58, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173342451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).