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

C24H31ClF3N3OS — CID 67347199

IUPAC2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H30F3N3OS.ClH/c1-2-30-20(10-21(31)28-19-5-3-18(4-6-19)24(25,26)27)14-32-22(30)29-23-11-15-7-16(12-23)9-17(8-15)13-23;/h3-6,15-17,20H,2,7-14H2,1H3,(H,28,31);1H/b29-22-;
InChIKeyQSLHTPPHUWCGLL-RQSYFIJOSA-N
MW502.05 g/mol
LogP6.22
Rot. Bonds5

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

2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 67347199) has the molecular formula C24H31ClF3N3OS and a molecular weight of 502.05 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID67347199
Molecular FormulaC24H31ClF3N3OS
Molecular Weight502.05 g/mol
Exact Mass501.18
IUPAC Name2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H30F3N3OS.ClH/c1-2-30-20(10-21(31)28-19-5-3-18(4-6-19)24(25,26)27)14-32-22(30)29-23-11-15-7-16(12-23)9-17(8-15)13-23;/h3-6,15-17,20H,2,7-14H2,1H3,(H,28,31);1H/b29-22-;
InChIKeyQSLHTPPHUWCGLL-RQSYFIJOSA-N
XLogP6.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 56.22
H-Bond Donors ≤ 51
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 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 67347199) is 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is CCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is QSLHTPPHUWCGLL-RQSYFIJOSA-N. The full InChI is InChI=1S/C24H30F3N3OS.ClH/c1-2-30-20(10-21(31)28-19-5-3-18(4-6-19)24(25,26)27)14-32-22(30)29-23-11-15-7-16(12-23)9-17(8-15)13-23;/h3-6,15-17,20H,2,7-14H2,1H3,(H,28,31);1H/b29-22-;.
What are the key properties of 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 502.05 g/mol, XLogP of 6.22, 5 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-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 67347199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).