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

C32H46N2O2S — CID 173343728

IUPACN-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccccc1CN1CSC=C1C
InChIInChI=1S/C32H46N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-23-36-31-22-17-15-20-29(31)32(35)33-30-21-16-14-19-28(30)24-34-26-37-25-27(34)2/h14-17,19-22,25H,3-13,18,23-24,26H2,1-2H3,(H,33,35)
InChIKeyCTTYMJMRKDUWAQ-UHFFFAOYSA-N
MW522.80 g/mol
LogP9.39
Rot. Bonds18

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

N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (PubChem CID 173343728) has the molecular formula C32H46N2O2S and a molecular weight of 522.80 g/mol. Its IUPAC name is N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
PubChem CID173343728
Molecular FormulaC32H46N2O2S
Molecular Weight522.80 g/mol
Exact Mass522.33
IUPAC NameN-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccccc1CN1CSC=C1C
InChIInChI=1S/C32H46N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-23-36-31-22-17-15-20-29(31)32(35)33-30-21-16-14-19-28(30)24-34-26-37-25-27(34)2/h14-17,19-22,25H,3-13,18,23-24,26H2,1-2H3,(H,33,35)
InChIKeyCTTYMJMRKDUWAQ-UHFFFAOYSA-N
XLogP9.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57238770
3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57045555
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-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide
CID 173343183
N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173342376
2-(3-acetyl-2-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57247666
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57291304
2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57081441
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57017045
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343630
N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342684

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?
The IUPAC name of N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (CID 173343728) is N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.
What is the SMILES notation for N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?
The canonical SMILES for N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccccc1CN1CSC=C1C.
What is the InChIKey of N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?
The InChIKey is CTTYMJMRKDUWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-23-36-31-22-17-15-20-29(31)32(35)33-30-21-16-14-19-28(30)24-34-26-37-25-27(34)2/h14-17,19-22,25H,3-13,18,23-24,26H2,1-2H3,(H,33,35).
What are the key properties of N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?
N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide has a molecular weight of 522.80 g/mol, XLogP of 9.39, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is sourced from PubChem (CID 173343728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).