2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide

C32H45ClN2O2S — CID 57057372

About 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide

2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (PubChem CID 57057372) has the molecular formula C32H45ClN2O2S and a molecular weight of 557.24 g/mol. Its IUPAC name is 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
• PubChem CID: 57057372
• Molecular Formula: C32H45ClN2O2S
• Molecular Weight: 557.24 g/mol
• Exact Mass: 556.29
• IUPAC Name: 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(Cl)cccc1CC(=O)Nc1ccc(CN2C=CSC2)cc1
• InChI: InChI=1S/C32H45ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-37-32-28(15-14-16-30(32)33)24-31(36)34-29-19-17-27(18-20-29)25-35-21-23-38-26-35/h14-21,23H,2-13,22,24-26H2,1H3,(H,34,36)
• InChIKey: IRELUYLQRWRFIF-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.24
LogP ≤ 5	9.58
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 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (CID 57057372) is 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1c(Cl)cccc1CC(=O)Nc1ccc(CN2C=CSC2)cc1.

What is the InChIKey of 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?

The InChIKey is IRELUYLQRWRFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-37-32-28(15-14-16-30(32)33)24-31(36)34-29-19-17-27(18-20-29)25-35-21-23-38-26-35/h14-21,23H,2-13,22,24-26H2,1H3,(H,34,36).

What are the key properties of 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?

2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide has a molecular weight of 557.24 g/mol, XLogP of 9.58, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 57057372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).