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

C36H54N2O2S — CID 57324758

IUPAC3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2CN2CSC=C2C)cc1C(C)(C)C
InChIInChI=1S/C36H54N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-40-34-23-22-30(25-32(34)36(3,4)5)35(39)37-33-21-18-17-20-31(33)26-38-28-41-27-29(38)2/h17-18,20-23,25,27H,6-16,19,24,26,28H2,1-5H3,(H,37,39)
InChIKeyZDSCZRHJDAPRBK-UHFFFAOYSA-N
MW578.91 g/mol
LogP10.68
Rot. Bonds18

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

3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide (PubChem CID 57324758) has the molecular formula C36H54N2O2S and a molecular weight of 578.91 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
PubChem CID57324758
Molecular FormulaC36H54N2O2S
Molecular Weight578.91 g/mol
Exact Mass578.39
IUPAC Name3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2CN2CSC=C2C)cc1C(C)(C)C
InChIInChI=1S/C36H54N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-40-34-23-22-30(25-32(34)36(3,4)5)35(39)37-33-21-18-17-20-31(33)26-38-28-41-27-29(38)2/h17-18,20-23,25,27H,6-16,19,24,26,28H2,1-5H3,(H,37,39)
InChIKeyZDSCZRHJDAPRBK-UHFFFAOYSA-N
XLogP10.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.91
LogP ≤ 510.68
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

N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide
CID 173343183
N-(3-tert-butyl-4-tetradecoxyphenyl)-2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342684
N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 173343728
4-methoxy-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57238770
2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57081441
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57291304
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343630
3-tert-butyl-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
CID 19924249
2-(3-acetyl-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343040
2-(4-chloro-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57017045
3-acetyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57045555
2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343512

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?
The IUPAC name of 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide (CID 57324758) is 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2CN2CSC=C2C)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?
The InChIKey is ZDSCZRHJDAPRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-40-34-23-22-30(25-32(34)36(3,4)5)35(39)37-33-21-18-17-20-31(33)26-38-28-41-27-29(38)2/h17-18,20-23,25,27H,6-16,19,24,26,28H2,1-5H3,(H,37,39).
What are the key properties of 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?
3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide has a molecular weight of 578.91 g/mol, XLogP of 10.68, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide is sourced from PubChem (CID 57324758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).