2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

C36H55BrN2O3S — CID 173342423

IUPAC2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOc1cc(OC)ccc1CC(=O)Nc1ccc(CN2CSC=C2C)cc1
InChIInChI=1S/C36H54N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-41-35-26-34(40-3)23-20-32(35)25-36(39)37-33-21-18-31(19-22-33)27-38-29-42-28-30(38)2;/h18-23,26,28H,4-17,24-25,27,29H2,1-3H3,(H,37,39);1H
InChIKeyNOPKIVGJYNHOOU-UHFFFAOYSA-N
MW675.82 g/mol
LogP10.68
Rot. Bonds22

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

2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173342423) has the molecular formula C36H55BrN2O3S and a molecular weight of 675.82 g/mol. Its IUPAC name is 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
PubChem CID173342423
Molecular FormulaC36H55BrN2O3S
Molecular Weight675.82 g/mol
Exact Mass674.31
IUPAC Name2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOc1cc(OC)ccc1CC(=O)Nc1ccc(CN2CSC=C2C)cc1
InChIInChI=1S/C36H54N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-41-35-26-34(40-3)23-20-32(35)25-36(39)37-33-21-18-31(19-22-33)27-38-29-42-28-30(38)2;/h18-23,26,28H,4-17,24-25,27,29H2,1-3H3,(H,37,39);1H
InChIKeyNOPKIVGJYNHOOU-UHFFFAOYSA-N
XLogP10.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 510.68
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-methoxy-4-tetradecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57113749
2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57273836
2-(4-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342703
N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide
CID 173343158
2-(4-chloro-2-tetradecoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57122127
3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
CID 57152450
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(2-tetradecoxyphenyl)acetamide
CID 173343128
2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57047242
4-methoxy-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57238770
1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
CID 57145663
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343630
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide
CID 173343348

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173342423) is 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCCCOc1cc(OC)ccc1CC(=O)Nc1ccc(CN2CSC=C2C)cc1.
What is the InChIKey of 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The InChIKey is NOPKIVGJYNHOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-41-35-26-34(40-3)23-20-32(35)25-36(39)37-33-21-18-31(19-22-33)27-38-29-42-28-30(38)2;/h18-23,26,28H,4-17,24-25,27,29H2,1-3H3,(H,37,39);1H.
What are the key properties of 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 675.82 g/mol, XLogP of 10.68, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173342423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).