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

C25H31ClF3N3OS — CID 67347227

IUPAC2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CC1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C1CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H30F3N3OS.ClH/c26-25(27,28)18-1-3-19(4-2-18)29-22(32)10-21-14-33-23(31(21)20-5-6-20)30-24-11-15-7-16(12-24)9-17(8-15)13-24;/h1-4,15-17,20-21H,5-14H2,(H,29,32);1H/b30-23-;
InChIKeyILLFGBDRTFBYDC-KZJPCHATSA-N
MW514.06 g/mol
LogP6.36
Rot. Bonds5

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

2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 67347227) has the molecular formula C25H31ClF3N3OS and a molecular weight of 514.06 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID67347227
Molecular FormulaC25H31ClF3N3OS
Molecular Weight514.06 g/mol
Exact Mass513.18
IUPAC Name2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CC1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C1CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H30F3N3OS.ClH/c26-25(27,28)18-1-3-19(4-2-18)29-22(32)10-21-14-33-23(31(21)20-5-6-20)30-24-11-15-7-16(12-24)9-17(8-15)13-24;/h1-4,15-17,20-21H,5-14H2,(H,29,32);1H/b30-23-;
InChIKeyILLFGBDRTFBYDC-KZJPCHATSA-N
XLogP6.36
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.06
LogP ≤ 56.36
H-Bond Donors ≤ 51
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 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 67347227) is 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is Cl.O=C(CC1CS/C(=N\C23CC4CC(CC(C4)C2)C3)N1C1CC1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is ILLFGBDRTFBYDC-KZJPCHATSA-N. The full InChI is InChI=1S/C25H30F3N3OS.ClH/c26-25(27,28)18-1-3-19(4-2-18)29-22(32)10-21-14-33-23(31(21)20-5-6-20)30-24-11-15-7-16(12-24)9-17(8-15)13-24;/h1-4,15-17,20-21H,5-14H2,(H,29,32);1H/b30-23-;.
What are the key properties of 2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
2-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 514.06 g/mol, XLogP of 6.36, 5 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-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 67347227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).