2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide

C25H33ClFN3OS — CID 67349342

IUPAC2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C25H33ClFN3OS/c1-2-3-6-30-20(11-23(31)28-22-5-4-19(26)10-21(22)27)15-32-24(30)29-25-12-16-7-17(13-25)9-18(8-16)14-25/h4-5,10,16-18,20H,2-3,6-9,11-15H2,1H3,(H,28,31)/b29-24-
InChIKeyYADUPSZUGWONSV-OLFWJLLRSA-N
MW478.08 g/mol
LogP6.35
Rot. Bonds7

About 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide

2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 67349342) has the molecular formula C25H33ClFN3OS and a molecular weight of 478.08 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID67349342
Molecular FormulaC25H33ClFN3OS
Molecular Weight478.08 g/mol
Exact Mass477.20
IUPAC Name2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C25H33ClFN3OS/c1-2-3-6-30-20(11-23(31)28-22-5-4-19(26)10-21(22)27)15-32-24(30)29-25-12-16-7-17(13-25)9-18(8-16)14-25/h4-5,10,16-18,20H,2-3,6-9,11-15H2,1H3,(H,28,31)/b29-24-
InChIKeyYADUPSZUGWONSV-OLFWJLLRSA-N
XLogP6.35
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N'-(4-chlorophenyl)-N-(2-phenylethyl)imidothiocarbamate
CID 2873079
N-(4-chloro-2-fluorophenyl)-2-[3-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]acetamide
CID 67346952
N-(4-chloro-2-fluorophenyl)-2-[2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-yl]acetamide
CID 67346962
2-[2-(2-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 67347181
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67347199
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 67347200
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67347227
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 67347228
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347366
N-[2-(2-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347368
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 67347612
N-(4-chloro-2-fluorophenyl)-2-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67347735

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 67349342) is 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is CCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is YADUPSZUGWONSV-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H33ClFN3OS/c1-2-3-6-30-20(11-23(31)28-22-5-4-19(26)10-21(22)27)15-32-24(30)29-25-12-16-7-17(13-25)9-18(8-16)14-25/h4-5,10,16-18,20H,2-3,6-9,11-15H2,1H3,(H,28,31)/b29-24-.
What are the key properties of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 478.08 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 67349342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).