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

C23H29ClF3N3OS — CID 67350817

IUPACN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCC(=O)N(c1ccc(C(F)(F)F)cc1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl
InChIInChI=1S/C23H28F3N3OS.ClH/c1-14(30)29(19-5-3-18(4-6-19)23(24,25)26)20-13-31-21(28(20)2)27-22-10-15-7-16(11-22)9-17(8-15)12-22;/h3-6,15-17,20H,7-13H2,1-2H3;1H/b27-21+;
InChIKeyVCPFTGNDPLNBQF-XTNAOULASA-N
MW488.02 g/mol
LogP5.81
Rot. Bonds3

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

N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 67350817) has the molecular formula C23H29ClF3N3OS and a molecular weight of 488.02 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID67350817
Molecular FormulaC23H29ClF3N3OS
Molecular Weight488.02 g/mol
Exact Mass487.17
IUPAC NameN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCC(=O)N(c1ccc(C(F)(F)F)cc1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl
InChIInChI=1S/C23H28F3N3OS.ClH/c1-14(30)29(19-5-3-18(4-6-19)23(24,25)26)20-13-31-21(28(20)2)27-22-10-15-7-16(11-22)9-17(8-15)12-22;/h3-6,15-17,20H,7-13H2,1-2H3;1H/b27-21+;
InChIKeyVCPFTGNDPLNBQF-XTNAOULASA-N
XLogP5.81
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.02
LogP ≤ 55.81
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-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 67350817) is N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is CC(=O)N(c1ccc(C(F)(F)F)cc1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl.
What is the InChIKey of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is VCPFTGNDPLNBQF-XTNAOULASA-N. The full InChI is InChI=1S/C23H28F3N3OS.ClH/c1-14(30)29(19-5-3-18(4-6-19)23(24,25)26)20-13-31-21(28(20)2)27-22-10-15-7-16(11-22)9-17(8-15)12-22;/h3-6,15-17,20H,7-13H2,1-2H3;1H/b27-21+;.
What are the key properties of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 488.02 g/mol, XLogP of 5.81, 3 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-methyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 67350817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).