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

C33H49BrN2O3S — CID 173342527

IUPAC3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(OC)cccc1C(=O)Nc1ccccc1CN1C=C(C)SC1
InChIInChI=1S/C33H48N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-38-32-29(20-18-22-31(32)37-3)33(36)34-30-21-16-15-19-28(30)25-35-24-27(2)39-26-35;/h15-16,18-22,24H,4-14,17,23,25-26H2,1-3H3,(H,34,36);1H
InChIKeyJMXXDXWSBIFGJJ-UHFFFAOYSA-N
MW633.74 g/mol
LogP9.97
Rot. Bonds19

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

3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide (PubChem CID 173342527) has the molecular formula C33H49BrN2O3S and a molecular weight of 633.74 g/mol. Its IUPAC name is 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide.

Molecular Properties

Compound Name3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide
PubChem CID173342527
Molecular FormulaC33H49BrN2O3S
Molecular Weight633.74 g/mol
Exact Mass632.26
IUPAC Name3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(OC)cccc1C(=O)Nc1ccccc1CN1C=C(C)SC1
InChIInChI=1S/C33H48N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-38-32-29(20-18-22-31(32)37-3)33(36)34-30-21-16-15-19-28(30)25-35-24-27(2)39-26-35;/h15-16,18-22,24H,4-14,17,23,25-26H2,1-3H3,(H,34,36);1H
InChIKeyJMXXDXWSBIFGJJ-UHFFFAOYSA-N
XLogP9.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 59.97
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-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 56978288
1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide
CID 173356672
2-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173343311
4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide
CID 173342977
1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide
CID 173343411
2-(3-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342880
2-(4-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342946
N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide
CID 173342741
3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide
CID 19924226
2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57067925
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343000
2-(2-chloro-4-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57281148

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide?
The IUPAC name of 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide (CID 173342527) is 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide.
What is the SMILES notation for 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide?
The canonical SMILES for 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(OC)cccc1C(=O)Nc1ccccc1CN1C=C(C)SC1.
What is the InChIKey of 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide?
The InChIKey is JMXXDXWSBIFGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-38-32-29(20-18-22-31(32)37-3)33(36)34-30-21-16-15-19-28(30)25-35-24-27(2)39-26-35;/h15-16,18-22,24H,4-14,17,23,25-26H2,1-3H3,(H,34,36);1H.
What are the key properties of 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide?
3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide has a molecular weight of 633.74 g/mol, XLogP of 9.97, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide is sourced from PubChem (CID 173342527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).