4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide

C32H45ClN2O2S — CID 57266833

About 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide

4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (PubChem CID 57266833) has the molecular formula C32H45ClN2O2S and a molecular weight of 557.24 g/mol. Its IUPAC name is 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
• PubChem CID: 57266833
• Molecular Formula: C32H45ClN2O2S
• Molecular Weight: 557.24 g/mol
• Exact Mass: 556.29
• IUPAC Name: 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
• SMILES: CCCCCCCCCCCCCCOc1cc(Cl)ccc1C(=O)Nc1ccc(CN2C=C(C)SC2)cc1
• InChI: InChI=1S/C32H45ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-31-22-28(33)17-20-30(31)32(36)34-29-18-15-27(16-19-29)24-35-23-26(2)38-25-35/h15-20,22-23H,3-14,21,24-25H2,1-2H3,(H,34,36)
• InChIKey: FEXFMINEAOOXOP-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.24
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

The IUPAC name of 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (CID 57266833) is 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.

What is the SMILES notation for 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

The canonical SMILES for 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1cc(Cl)ccc1C(=O)Nc1ccc(CN2C=C(C)SC2)cc1.

What is the InChIKey of 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

The InChIKey is FEXFMINEAOOXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-31-22-28(33)17-20-30(31)32(36)34-29-18-15-27(16-19-29)24-35-23-26(2)38-25-35/h15-20,22-23H,3-14,21,24-25H2,1-2H3,(H,34,36).

What are the key properties of 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide has a molecular weight of 557.24 g/mol, XLogP of 10.04, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is sourced from PubChem (CID 57266833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).