2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

C33H48BrClN2O3S — CID 173343000

IUPAC2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CN2C=C(C)SC2)c(Cl)c1
InChIInChI=1S/C33H47ClN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-29-19-20-32(30(34)22-29)39-25-33(37)35-31-18-15-14-17-28(31)24-36-23-27(2)40-26-36;/h14-15,17-20,22-23H,3-13,16,21,24-26H2,1-2H3,(H,35,37);1H
InChIKeyYBSAYSAMCAXMCP-UHFFFAOYSA-N
MW668.18 g/mol
LogP10.38
Rot. Bonds20

About 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173343000) has the molecular formula C33H48BrClN2O3S and a molecular weight of 668.18 g/mol. Its IUPAC name is 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
PubChem CID173343000
Molecular FormulaC33H48BrClN2O3S
Molecular Weight668.18 g/mol
Exact Mass666.23
IUPAC Name2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CN2C=C(C)SC2)c(Cl)c1
InChIInChI=1S/C33H47ClN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-29-19-20-32(30(34)22-29)39-25-33(37)35-31-18-15-14-17-28(31)24-36-23-27(2)40-26-36;/h14-15,17-20,22-23H,3-13,16,21,24-26H2,1-2H3,(H,35,37);1H
InChIKeyYBSAYSAMCAXMCP-UHFFFAOYSA-N
XLogP10.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.18
LogP ≤ 510.38
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-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 56999400
2-(2-chloro-4-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57281148
2-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173343311
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57297568
N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide
CID 173342741
2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 56978288
2-(4-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342946
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-(4-chloro-3-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343535
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-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19924329

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173343000) is 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CN2C=C(C)SC2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The InChIKey is YBSAYSAMCAXMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-29-19-20-32(30(34)22-29)39-25-33(37)35-31-18-15-14-17-28(31)24-36-23-27(2)40-26-36;/h14-15,17-20,22-23H,3-13,16,21,24-26H2,1-2H3,(H,35,37);1H.
What are the key properties of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 668.18 g/mol, XLogP of 10.38, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).