3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide

C34H48N2O3S — CID 57045555

IUPAC3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1c(C(C)=O)cccc1C(=O)Nc1ccccc1CN1CSC=C1C
InChIInChI=1S/C34H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-39-33-30(28(3)37)20-18-21-31(33)34(38)35-32-22-16-15-19-29(32)24-36-26-40-25-27(36)2/h15-16,18-22,25H,4-14,17,23-24,26H2,1-3H3,(H,35,38)
InChIKeyZDFNLELADBSSDF-UHFFFAOYSA-N
MW564.84 g/mol
LogP9.59
Rot. Bonds19

About 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide

3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (PubChem CID 57045555) has the molecular formula C34H48N2O3S and a molecular weight of 564.84 g/mol. Its IUPAC name is 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.

Molecular Properties

Compound Name3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
PubChem CID57045555
Molecular FormulaC34H48N2O3S
Molecular Weight564.84 g/mol
Exact Mass564.34
IUPAC Name3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1c(C(C)=O)cccc1C(=O)Nc1ccccc1CN1CSC=C1C
InChIInChI=1S/C34H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-39-33-30(28(3)37)20-18-21-31(33)34(38)35-32-22-16-15-19-29(32)24-36-26-40-25-27(36)2/h15-16,18-22,25H,4-14,17,23-24,26H2,1-3H3,(H,35,38)
InChIKeyZDFNLELADBSSDF-UHFFFAOYSA-N
XLogP9.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.84
LogP ≤ 59.59
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-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57247666
N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173343728
N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide
CID 173343183
4-methoxy-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57238770
2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343040
3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
CID 57324758
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173342376
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57291304
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57017045
2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57081441
N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342684
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343630

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?
The IUPAC name of 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (CID 57045555) is 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.
What is the SMILES notation for 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?
The canonical SMILES for 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1c(C(C)=O)cccc1C(=O)Nc1ccccc1CN1CSC=C1C.
What is the InChIKey of 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?
The InChIKey is ZDFNLELADBSSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-39-33-30(28(3)37)20-18-21-31(33)34(38)35-32-22-16-15-19-29(32)24-36-26-40-25-27(36)2/h15-16,18-22,25H,4-14,17,23-24,26H2,1-3H3,(H,35,38).
What are the key properties of 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?
3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide has a molecular weight of 564.84 g/mol, XLogP of 9.59, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is sourced from PubChem (CID 57045555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).