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

C29H44ClN3OS — CID 67348291

IUPAC2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride
SMILESCCCCc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2CCCC)cc1.Cl
InChIInChI=1S/C29H43N3OS.ClH/c1-3-5-7-21-8-10-25(11-9-21)30-27(33)16-26-20-34-28(32(26)12-6-4-2)31-29-17-22-13-23(18-29)15-24(14-22)19-29;/h8-11,22-24,26H,3-7,12-20H2,1-2H3,(H,30,33);1H/b31-28-;
InChIKeyZQYVPMSRQWVZFG-GIBMLHLSSA-N
MW518.21 g/mol
LogP7.32
Rot. Bonds10

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

2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride (PubChem CID 67348291) has the molecular formula C29H44ClN3OS and a molecular weight of 518.21 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride
PubChem CID67348291
Molecular FormulaC29H44ClN3OS
Molecular Weight518.21 g/mol
Exact Mass517.29
IUPAC Name2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride
SMILESCCCCc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2CCCC)cc1.Cl
InChIInChI=1S/C29H43N3OS.ClH/c1-3-5-7-21-8-10-25(11-9-21)30-27(33)16-26-20-34-28(32(26)12-6-4-2)31-29-17-22-13-23(18-29)15-24(14-22)19-29;/h8-11,22-24,26H,3-7,12-20H2,1-2H3,(H,30,33);1H/b31-28-;
InChIKeyZQYVPMSRQWVZFG-GIBMLHLSSA-N
XLogP7.32
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.21
LogP ≤ 57.32
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-(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-propyl-1,3-thiazolidin-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
CID 67349095
2-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-(4-ethylphenyl)acetamide;hydrochloride
CID 67349545
2-[2-(2-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide
CID 67349153
N-(4-butylphenyl)-2-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67350989
2-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-methylphenyl)acetamide
CID 67348653
2-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-methylphenyl)acetamide
CID 67348562
2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 67349215
N-(4-butylphenyl)-2-(5-oxo-7-propyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16868480
N'-(1-adamantyl)-N-(4-butylphenyl)oxamide
CID 108502507
N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide
CID 67350731

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride (CID 67348291) is 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride is CCCCc1ccc(NC(=O)CC2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2CCCC)cc1.Cl.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride?
The InChIKey is ZQYVPMSRQWVZFG-GIBMLHLSSA-N. The full InChI is InChI=1S/C29H43N3OS.ClH/c1-3-5-7-21-8-10-25(11-9-21)30-27(33)16-26-20-34-28(32(26)12-6-4-2)31-29-17-22-13-23(18-29)15-24(14-22)19-29;/h8-11,22-24,26H,3-7,12-20H2,1-2H3,(H,30,33);1H/b31-28-;.
What are the key properties of 2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride?
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide;hydrochloride has a molecular weight of 518.21 g/mol, XLogP of 7.32, 10 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-butylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 67348291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).