3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide

C36H55BrN2O2S — CID 173342839

IUPAC3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(CN3C=C(C)SC3)cc2)cc1C(C)(C)C
InChIInChI=1S/C36H54N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-40-34-23-20-31(25-33(34)36(3,4)5)35(39)37-32-21-18-30(19-22-32)27-38-26-29(2)41-28-38;/h18-23,25-26H,6-17,24,27-28H2,1-5H3,(H,37,39);1H
InChIKeyUVYDBGZFKQQXOH-UHFFFAOYSA-N
MW659.82 g/mol
LogP11.26
Rot. Bonds18

About 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide

3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide (PubChem CID 173342839) has the molecular formula C36H55BrN2O2S and a molecular weight of 659.82 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
PubChem CID173342839
Molecular FormulaC36H55BrN2O2S
Molecular Weight659.82 g/mol
Exact Mass658.32
IUPAC Name3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(CN3C=C(C)SC3)cc2)cc1C(C)(C)C
InChIInChI=1S/C36H54N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-40-34-23-20-31(25-33(34)36(3,4)5)35(39)37-32-21-18-30(19-22-32)27-38-26-29(2)41-28-38;/h18-23,25-26H,6-17,24,27-28H2,1-5H3,(H,37,39);1H
InChIKeyUVYDBGZFKQQXOH-UHFFFAOYSA-N
XLogP11.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 511.26
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

3-acetyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173343363
4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide
CID 56989967
4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide
CID 173342948
N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342990
3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342608
2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342290
N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57259402
4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57266833
N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57159715
1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea
CID 173342854
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342252
2-(4-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342703

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?
The IUPAC name of 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide (CID 173342839) is 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide.
What is the SMILES notation for 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?
The canonical SMILES for 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(CN3C=C(C)SC3)cc2)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?
The InChIKey is UVYDBGZFKQQXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-40-34-23-20-31(25-33(34)36(3,4)5)35(39)37-32-21-18-30(19-22-32)27-38-26-29(2)41-28-38;/h18-23,25-26H,6-17,24,27-28H2,1-5H3,(H,37,39);1H.
What are the key properties of 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?
3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide has a molecular weight of 659.82 g/mol, XLogP of 11.26, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide is sourced from PubChem (CID 173342839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).