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

C33H48N2O3S — CID 57152450

IUPAC3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(CN3CSC=C3C)cc2)cc1OC
InChIInChI=1S/C33H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-31-21-18-29(23-32(31)37-3)33(36)34-30-19-16-28(17-20-30)24-35-26-39-25-27(35)2/h16-21,23,25H,4-15,22,24,26H2,1-3H3,(H,34,36)
InChIKeyLSDFNCSATROMTJ-UHFFFAOYSA-N
MW552.83 g/mol
LogP9.40
Rot. Bonds19

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

3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide (PubChem CID 57152450) has the molecular formula C33H48N2O3S and a molecular weight of 552.83 g/mol. Its IUPAC name is 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
PubChem CID57152450
Molecular FormulaC33H48N2O3S
Molecular Weight552.83 g/mol
Exact Mass552.34
IUPAC Name3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(CN3CSC=C3C)cc2)cc1OC
InChIInChI=1S/C33H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-31-21-18-29(23-32(31)37-3)33(36)34-30-19-16-28(17-20-30)24-35-26-39-25-27(35)2/h16-21,23,25H,4-15,22,24,26H2,1-3H3,(H,34,36)
InChIKeyLSDFNCSATROMTJ-UHFFFAOYSA-N
XLogP9.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 59.40
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
3-fluoro-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
CID 57034803
2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57047242
2-(2-hexadecoxy-4-methoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342423
2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57273836
1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
CID 57145663
N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57190330
N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide
CID 173343158
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
3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
CID 19925096
4-hexoxy-3-methoxy-N-pyridin-4-ylbenzamide
CID 60589873

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?
The IUPAC name of 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide (CID 57152450) is 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide.
What is the SMILES notation for 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?
The canonical SMILES for 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(CN3CSC=C3C)cc2)cc1OC.
What is the InChIKey of 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?
The InChIKey is LSDFNCSATROMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-31-21-18-29(23-32(31)37-3)33(36)34-30-19-16-28(17-20-30)24-35-26-39-25-27(35)2/h16-21,23,25H,4-15,22,24,26H2,1-3H3,(H,34,36).
What are the key properties of 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?
3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide has a molecular weight of 552.83 g/mol, XLogP of 9.40, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide is sourced from PubChem (CID 57152450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).