N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride

C25H33ClF3N3OS — CID 67349354

IUPACN-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C25H32F3N3OS.ClH/c1-3-8-30-22(31(16(2)32)21-6-4-20(5-7-21)25(26,27)28)15-33-23(30)29-24-12-17-9-18(13-24)11-19(10-17)14-24;/h4-7,17-19,22H,3,8-15H2,1-2H3;1H/b29-23+;
InChIKeyZPSQSQBYMRJBIL-BTCGTBLPSA-N
MW516.07 g/mol
LogP6.59
Rot. Bonds5

About N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride

N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 67349354) has the molecular formula C25H33ClF3N3OS and a molecular weight of 516.07 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID67349354
Molecular FormulaC25H33ClF3N3OS
Molecular Weight516.07 g/mol
Exact Mass515.20
IUPAC NameN-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C25H32F3N3OS.ClH/c1-3-8-30-22(31(16(2)32)21-6-4-20(5-7-21)25(26,27)28)15-33-23(30)29-24-12-17-9-18(13-24)11-19(10-17)14-24;/h4-7,17-19,22H,3,8-15H2,1-2H3;1H/b29-23+;
InChIKeyZPSQSQBYMRJBIL-BTCGTBLPSA-N
XLogP6.59
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 56.59
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-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 67349354) is N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is CCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is ZPSQSQBYMRJBIL-BTCGTBLPSA-N. The full InChI is InChI=1S/C25H32F3N3OS.ClH/c1-3-8-30-22(31(16(2)32)21-6-4-20(5-7-21)25(26,27)28)15-33-23(30)29-24-12-17-9-18(13-24)11-19(10-17)14-24;/h4-7,17-19,22H,3,8-15H2,1-2H3;1H/b29-23+;.
What are the key properties of N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
N-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 516.07 g/mol, XLogP of 6.59, 5 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-propyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 67349354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).