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

C33H49BrN2O3S — CID 173343321

IUPAC2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2CN2C=CSC2)cc1OC
InChIInChI=1S/C33H48N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-31-20-19-28(24-32(31)37-2)25-33(36)34-30-18-15-14-17-29(30)26-35-21-23-39-27-35;/h14-15,17-21,23-24H,3-13,16,22,25-27H2,1-2H3,(H,34,36);1H
InChIKeyDFCQETUCPWOVQJ-UHFFFAOYSA-N
MW633.74 g/mol
LogP9.51
Rot. Bonds20

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

2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide (PubChem CID 173343321) has the molecular formula C33H49BrN2O3S and a molecular weight of 633.74 g/mol. Its IUPAC name is 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
PubChem CID173343321
Molecular FormulaC33H49BrN2O3S
Molecular Weight633.74 g/mol
Exact Mass632.26
IUPAC Name2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2CN2C=CSC2)cc1OC
InChIInChI=1S/C33H48N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-31-20-19-28(24-32(31)37-2)25-33(36)34-30-18-15-14-17-29(30)26-35-21-23-39-27-35;/h14-15,17-21,23-24H,3-13,16,22,25-27H2,1-2H3,(H,34,36);1H
InChIKeyDFCQETUCPWOVQJ-UHFFFAOYSA-N
XLogP9.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 59.51
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

1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57093431
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343630
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57291304
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57297568
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343379
N-[2-(4-methoxy-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343532
2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343040
1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57015535
2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57081441
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57017045
2-(4-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342946

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide (CID 173343321) is 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2CN2C=CSC2)cc1OC.
What is the InChIKey of 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The InChIKey is DFCQETUCPWOVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-31-20-19-28(24-32(31)37-2)25-33(36)34-30-18-15-14-17-29(30)26-35-21-23-39-27-35;/h14-15,17-21,23-24H,3-13,16,22,25-27H2,1-2H3,(H,34,36);1H.
What are the key properties of 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide has a molecular weight of 633.74 g/mol, XLogP of 9.51, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).