4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide

C32H47BrN2O2S — CID 173342948

IUPAC4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc(CN3C=C(C)SC3)cc2)cc1
InChIInChI=1S/C32H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-36-31-21-19-30(20-22-31)33-32(35)29-17-15-28(16-18-29)25-34-24-27(2)37-26-34;/h15-22,24H,3-14,23,25-26H2,1-2H3,(H,33,35);1H
InChIKeySUAKSYYYSSOLLG-UHFFFAOYSA-N
MW603.71 g/mol
LogP9.96
Rot. Bonds18

About 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide

4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide (PubChem CID 173342948) has the molecular formula C32H47BrN2O2S and a molecular weight of 603.71 g/mol. Its IUPAC name is 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide.

Molecular Properties

Compound Name4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide
PubChem CID173342948
Molecular FormulaC32H47BrN2O2S
Molecular Weight603.71 g/mol
Exact Mass602.25
IUPAC Name4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc(CN3C=C(C)SC3)cc2)cc1
InChIInChI=1S/C32H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-36-31-21-19-30(20-22-31)33-32(35)29-17-15-28(16-18-29)25-34-24-27(2)37-26-34;/h15-22,24H,3-14,23,25-26H2,1-2H3,(H,33,35);1H
InChIKeySUAKSYYYSSOLLG-UHFFFAOYSA-N
XLogP9.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 59.96
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

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
N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342990
3-acetyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173343363
3-tert-butyl-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342839
4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57266833
2-(4-chloro-3-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343535
2-(4-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342703
N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57078016
N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide
CID 57312720
N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57159715
N-(2-chloro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57247924

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide?
The IUPAC name of 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide (CID 173342948) is 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide.
What is the SMILES notation for 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide?
The canonical SMILES for 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc(CN3C=C(C)SC3)cc2)cc1.
What is the InChIKey of 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide?
The InChIKey is SUAKSYYYSSOLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-36-31-21-19-30(20-22-31)33-32(35)29-17-15-28(16-18-29)25-34-24-27(2)37-26-34;/h15-22,24H,3-14,23,25-26H2,1-2H3,(H,33,35);1H.
What are the key properties of 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide?
4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide has a molecular weight of 603.71 g/mol, XLogP of 9.96, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide is sourced from PubChem (CID 173342948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).