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

C25H36ClN3OS — CID 67349545

IUPAC2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride
SMILESCCc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2CC)cc1.Cl
InChIInChI=1S/C25H35N3OS.ClH/c1-3-17-5-7-21(8-6-17)26-23(29)12-22-16-30-24(28(22)4-2)27-25-13-18-9-19(14-25)11-20(10-18)15-25;/h5-8,18-20,22H,3-4,9-16H2,1-2H3,(H,26,29);1H/b27-24-;
InChIKeyIORZURBBCYAHPK-XLKZBTFOSA-N
MW462.10 g/mol
LogP5.76
Rot. Bonds6

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

2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride (PubChem CID 67349545) has the molecular formula C25H36ClN3OS and a molecular weight of 462.10 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride
PubChem CID67349545
Molecular FormulaC25H36ClN3OS
Molecular Weight462.10 g/mol
Exact Mass461.23
IUPAC Name2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride
SMILESCCc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2CC)cc1.Cl
InChIInChI=1S/C25H35N3OS.ClH/c1-3-17-5-7-21(8-6-17)26-23(29)12-22-16-30-24(28(22)4-2)27-25-13-18-9-19(14-25)11-20(10-18)15-25;/h5-8,18-20,22H,3-4,9-16H2,1-2H3,(H,26,29);1H/b27-24-;
InChIKeyIORZURBBCYAHPK-XLKZBTFOSA-N
XLogP5.76
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.10
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride
CID 67348291
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
CID 67349095
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67349157
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 67349158
2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide
CID 67348653
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 67349215
2-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(4-ethylphenyl)acetamide
CID 67347610
2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 87365569
N-(4-ethylphenyl)-2-(7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16867941
2-[2-(2-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide
CID 67349153
2-(7-ethyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-(4-ethylphenyl)acetamide
CID 16868288
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride (CID 67349545) is 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride is CCc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2CC)cc1.Cl.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride?
The InChIKey is IORZURBBCYAHPK-XLKZBTFOSA-N. The full InChI is InChI=1S/C25H35N3OS.ClH/c1-3-17-5-7-21(8-6-17)26-23(29)12-22-16-30-24(28(22)4-2)27-25-13-18-9-19(14-25)11-20(10-18)15-25;/h5-8,18-20,22H,3-4,9-16H2,1-2H3,(H,26,29);1H/b27-24-;.
What are the key properties of 2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride?
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride has a molecular weight of 462.10 g/mol, XLogP of 5.76, 6 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-ethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 67349545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).