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

C28H42ClN3OS — CID 67348365

IUPACN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
SMILESCCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C28H41N3OS.ClH/c1-5-6-11-30-26(31(20(4)32)25-9-7-24(8-10-25)19(2)3)18-33-27(30)29-28-15-21-12-22(16-28)14-23(13-21)17-28;/h7-10,19,21-23,26H,5-6,11-18H2,1-4H3;1H/b29-27-;
InChIKeySYLMHQDGMNDZJK-QFOGJQNBSA-N
MW504.18 g/mol
LogP7.08
Rot. Bonds7

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

N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride (PubChem CID 67348365) has the molecular formula C28H42ClN3OS and a molecular weight of 504.18 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
PubChem CID67348365
Molecular FormulaC28H42ClN3OS
Molecular Weight504.18 g/mol
Exact Mass503.27
IUPAC NameN-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
SMILESCCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C28H41N3OS.ClH/c1-5-6-11-30-26(31(20(4)32)25-9-7-24(8-10-25)19(2)3)18-33-27(30)29-28-15-21-12-22(16-28)14-23(13-21)17-28;/h7-10,19,21-23,26H,5-6,11-18H2,1-4H3;1H/b29-27-;
InChIKeySYLMHQDGMNDZJK-QFOGJQNBSA-N
XLogP7.08
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.18
LogP ≤ 57.08
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-propan-2-ylphenyl)acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride (CID 67348365) is N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride is CCCCN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(C)C)cc1.Cl.
What is the InChIKey of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride?
The InChIKey is SYLMHQDGMNDZJK-QFOGJQNBSA-N. The full InChI is InChI=1S/C28H41N3OS.ClH/c1-5-6-11-30-26(31(20(4)32)25-9-7-24(8-10-25)19(2)3)18-33-27(30)29-28-15-21-12-22(16-28)14-23(13-21)17-28;/h7-10,19,21-23,26H,5-6,11-18H2,1-4H3;1H/b29-27-;.
What are the key properties of N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride?
N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride has a molecular weight of 504.18 g/mol, XLogP of 7.08, 7 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-propan-2-ylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 67348365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).