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

C26H35ClF3N3OS — CID 67349159

IUPACN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCCCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C26H34F3N3OS.ClH/c1-3-4-9-31-23(32(17(2)33)22-7-5-21(6-8-22)26(27,28)29)16-34-24(31)30-25-13-18-10-19(14-25)12-20(11-18)15-25;/h5-8,18-20,23H,3-4,9-16H2,1-2H3;1H/b30-24+;
InChIKeyLZOAAHVHBHHGAC-WTKGSRSZSA-N
MW530.10 g/mol
LogP6.98
Rot. Bonds6

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

N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 67349159) has the molecular formula C26H35ClF3N3OS and a molecular weight of 530.10 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID67349159
Molecular FormulaC26H35ClF3N3OS
Molecular Weight530.10 g/mol
Exact Mass529.21
IUPAC NameN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCCCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C26H34F3N3OS.ClH/c1-3-4-9-31-23(32(17(2)33)22-7-5-21(6-8-22)26(27,28)29)16-34-24(31)30-25-13-18-10-19(14-25)12-20(11-18)15-25;/h5-8,18-20,23H,3-4,9-16H2,1-2H3;1H/b30-24+;
InChIKeyLZOAAHVHBHHGAC-WTKGSRSZSA-N
XLogP6.98
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.10
LogP ≤ 56.98
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-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 67349159) is N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is CCCCN1/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-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is LZOAAHVHBHHGAC-WTKGSRSZSA-N. The full InChI is InChI=1S/C26H34F3N3OS.ClH/c1-3-4-9-31-23(32(17(2)33)22-7-5-21(6-8-22)26(27,28)29)16-34-24(31)30-25-13-18-10-19(14-25)12-20(11-18)15-25;/h5-8,18-20,23H,3-4,9-16H2,1-2H3;1H/b30-24+;.
What are the key properties of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 530.10 g/mol, XLogP of 6.98, 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-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 67349159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).