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

C26H34F3N3OS — CID 67349158

IUPAC2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H34F3N3OS/c1-2-3-8-32-22(12-23(33)30-21-6-4-20(5-7-21)26(27,28)29)16-34-24(32)31-25-13-17-9-18(14-25)11-19(10-17)15-25/h4-7,17-19,22H,2-3,8-16H2,1H3,(H,30,33)/b31-24-
InChIKeyZKTDFDZHWYBTST-QLTSDVKISA-N
MW493.64 g/mol
LogP6.58
Rot. Bonds7

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

2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 67349158) has the molecular formula C26H34F3N3OS and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID67349158
Molecular FormulaC26H34F3N3OS
Molecular Weight493.64 g/mol
Exact Mass493.24
IUPAC Name2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H34F3N3OS/c1-2-3-8-32-22(12-23(33)30-21-6-4-20(5-7-21)26(27,28)29)16-34-24(32)31-25-13-17-9-18(14-25)11-19(10-17)15-25/h4-7,17-19,22H,2-3,8-16H2,1H3,(H,30,33)/b31-24-
InChIKeyZKTDFDZHWYBTST-QLTSDVKISA-N
XLogP6.58
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.58
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-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 67349158) is 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is CCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZKTDFDZHWYBTST-QLTSDVKISA-N. The full InChI is InChI=1S/C26H34F3N3OS/c1-2-3-8-32-22(12-23(33)30-21-6-4-20(5-7-21)26(27,28)29)16-34-24(32)31-25-13-17-9-18(14-25)11-19(10-17)15-25/h4-7,17-19,22H,2-3,8-16H2,1H3,(H,30,33)/b31-24-.
What are the key properties of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 493.64 g/mol, XLogP of 6.58, 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-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 67349158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).