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

C24H31ClF3N3OS — CID 67347202

IUPACN-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H30F3N3OS.ClH/c1-3-29-21(30(15(2)31)20-6-4-19(5-7-20)24(25,26)27)14-32-22(29)28-23-11-16-8-17(12-23)10-18(9-16)13-23;/h4-7,16-18,21H,3,8-14H2,1-2H3;1H/b28-22+;
InChIKeyRSTPXGUJPWVYEN-GVWDPOEBSA-N
MW502.05 g/mol
LogP6.20
Rot. Bonds4

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

N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 67347202) has the molecular formula C24H31ClF3N3OS and a molecular weight of 502.05 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID67347202
Molecular FormulaC24H31ClF3N3OS
Molecular Weight502.05 g/mol
Exact Mass501.18
IUPAC NameN-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCCN1/C(=N\C23CC4CC(CC(C4)C2)C3)SCC1N(C(C)=O)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H30F3N3OS.ClH/c1-3-29-21(30(15(2)31)20-6-4-19(5-7-20)24(25,26)27)14-32-22(29)28-23-11-16-8-17(12-23)10-18(9-16)13-23;/h4-7,16-18,21H,3,8-14H2,1-2H3;1H/b28-22+;
InChIKeyRSTPXGUJPWVYEN-GVWDPOEBSA-N
XLogP6.20
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 56.20
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-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 67347202) is N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is CCN1/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-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is RSTPXGUJPWVYEN-GVWDPOEBSA-N. The full InChI is InChI=1S/C24H30F3N3OS.ClH/c1-3-29-21(30(15(2)31)20-6-4-19(5-7-20)24(25,26)27)14-32-22(29)28-23-11-16-8-17(12-23)10-18(9-16)13-23;/h4-7,16-18,21H,3,8-14H2,1-2H3;1H/b28-22+;.
What are the key properties of N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
N-[2-(1-adamantylimino)-3-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 502.05 g/mol, XLogP of 6.20, 4 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-ethyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 67347202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).