2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide

C36H52N2O3S — CID 57167913

IUPAC2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)=O
InChIInChI=1S/C36H52N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-41-36-32(18-17-19-34(36)30(2)39)27-35(40)37-33-22-20-31(21-23-33)28-38-24-26-42-29-38/h17-24,26H,3-16,25,27-29H2,1-2H3,(H,37,40)
InChIKeyFBFNBQWCHGZQFA-UHFFFAOYSA-N
MW592.89 g/mol
LogP9.91
Rot. Bonds22

About 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide

2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (PubChem CID 57167913) has the molecular formula C36H52N2O3S and a molecular weight of 592.89 g/mol. Its IUPAC name is 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
PubChem CID57167913
Molecular FormulaC36H52N2O3S
Molecular Weight592.89 g/mol
Exact Mass592.37
IUPAC Name2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)=O
InChIInChI=1S/C36H52N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-41-36-32(18-17-19-34(36)30(2)39)27-35(40)37-33-22-20-31(21-23-33)28-38-24-26-42-29-38/h17-24,26H,3-16,25,27-29H2,1-2H3,(H,37,40)
InChIKeyFBFNBQWCHGZQFA-UHFFFAOYSA-N
XLogP9.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.89
LogP ≤ 59.91
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-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342922
2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57057372
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57053445
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342925
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342318
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
2-(4-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343056
2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57086684
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343550
2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342451
2-(4-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343195
2-(3-acetyl-2-tetradecoxyphenyl)-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19923377

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (CID 57167913) is 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)=O.
What is the InChIKey of 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The InChIKey is FBFNBQWCHGZQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-41-36-32(18-17-19-34(36)30(2)39)27-35(40)37-33-22-20-31(21-23-33)28-38-24-26-42-29-38/h17-24,26H,3-16,25,27-29H2,1-2H3,(H,37,40).
What are the key properties of 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide has a molecular weight of 592.89 g/mol, XLogP of 9.91, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 57167913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).