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

C25H31ClF3N3OS — CID 67347230

IUPACN-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCC(=O)N(c1ccc(C(F)(F)F)cc1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C1CC1.Cl
InChIInChI=1S/C25H30F3N3OS.ClH/c1-15(32)30(20-4-2-19(3-5-20)25(26,27)28)22-14-33-23(31(22)21-6-7-21)29-24-11-16-8-17(12-24)10-18(9-16)13-24;/h2-5,16-18,21-22H,6-14H2,1H3;1H/b29-23+;
InChIKeyUQAPAQKNUYOAJL-BTCGTBLPSA-N
MW514.06 g/mol
LogP6.34
Rot. Bonds4

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

N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 67347230) has the molecular formula C25H31ClF3N3OS and a molecular weight of 514.06 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID67347230
Molecular FormulaC25H31ClF3N3OS
Molecular Weight514.06 g/mol
Exact Mass513.18
IUPAC NameN-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCC(=O)N(c1ccc(C(F)(F)F)cc1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C1CC1.Cl
InChIInChI=1S/C25H30F3N3OS.ClH/c1-15(32)30(20-4-2-19(3-5-20)25(26,27)28)22-14-33-23(31(22)21-6-7-21)29-24-11-16-8-17(12-24)10-18(9-16)13-24;/h2-5,16-18,21-22H,6-14H2,1H3;1H/b29-23+;
InChIKeyUQAPAQKNUYOAJL-BTCGTBLPSA-N
XLogP6.34
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.06
LogP ≤ 56.34
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-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 67347230) is N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is CC(=O)N(c1ccc(C(F)(F)F)cc1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C1CC1.Cl.
What is the InChIKey of N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is UQAPAQKNUYOAJL-BTCGTBLPSA-N. The full InChI is InChI=1S/C25H30F3N3OS.ClH/c1-15(32)30(20-4-2-19(3-5-20)25(26,27)28)22-14-33-23(31(22)21-6-7-21)29-24-11-16-8-17(12-24)10-18(9-16)13-24;/h2-5,16-18,21-22H,6-14H2,1H3;1H/b29-23+;.
What are the key properties of N-[2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
N-[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 6.34, 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-cyclopropyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 67347230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).