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

C25H34Cl2FN3OS — CID 67349344

IUPACN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
SMILESCCCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(Cl)cc1F.Cl
InChIInChI=1S/C25H33ClFN3OS.ClH/c1-3-4-7-29-23(30(16(2)31)22-6-5-20(26)11-21(22)27)15-32-24(29)28-25-12-17-8-18(13-25)10-19(9-17)14-25;/h5-6,11,17-19,23H,3-4,7-10,12-15H2,1-2H3;1H/b28-24+;
InChIKeyASCCJLSVIYDZBP-YTGAECEWSA-N
MW514.54 g/mol
LogP6.75
Rot. Bonds6

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

N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride (PubChem CID 67349344) has the molecular formula C25H34Cl2FN3OS and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
PubChem CID67349344
Molecular FormulaC25H34Cl2FN3OS
Molecular Weight514.54 g/mol
Exact Mass513.18
IUPAC NameN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
SMILESCCCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(Cl)cc1F.Cl
InChIInChI=1S/C25H33ClFN3OS.ClH/c1-3-4-7-29-23(30(16(2)31)22-6-5-20(26)11-21(22)27)15-32-24(29)28-25-12-17-8-18(13-25)10-19(9-17)14-25;/h5-6,11,17-19,23H,3-4,7-10,12-15H2,1-2H3;1H/b28-24+;
InChIKeyASCCJLSVIYDZBP-YTGAECEWSA-N
XLogP6.75
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride (CID 67349344) is N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride is CCCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(Cl)cc1F.Cl.
What is the InChIKey of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride?
The InChIKey is ASCCJLSVIYDZBP-YTGAECEWSA-N. The full InChI is InChI=1S/C25H33ClFN3OS.ClH/c1-3-4-7-29-23(30(16(2)31)22-6-5-20(26)11-21(22)27)15-32-24(29)28-25-12-17-8-18(13-25)10-19(9-17)14-25;/h5-6,11,17-19,23H,3-4,7-10,12-15H2,1-2H3;1H/b28-24+;.
What are the key properties of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride?
N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride has a molecular weight of 514.54 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 67349344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).