N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride

C24H28ClF6N3OS — CID 87365279

IUPACN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl
InChIInChI=1S/C24H27F6N3OS.ClH/c1-13(34)33(19-7-17(23(25,26)27)6-18(8-19)24(28,29)30)20-12-35-21(32(20)2)31-22-9-14-3-15(10-22)5-16(4-14)11-22;/h6-8,14-16,20H,3-5,9-12H2,1-2H3;1H/b31-21+;
InChIKeyJVZKOIPCOCTEMA-GEQVRVAYSA-N
MW556.02 g/mol
LogP6.83
Rot. Bonds3

About N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride

N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 87365279) has the molecular formula C24H28ClF6N3OS and a molecular weight of 556.02 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID87365279
Molecular FormulaC24H28ClF6N3OS
Molecular Weight556.02 g/mol
Exact Mass555.15
IUPAC NameN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl
InChIInChI=1S/C24H27F6N3OS.ClH/c1-13(34)33(19-7-17(23(25,26)27)6-18(8-19)24(28,29)30)20-12-35-21(32(20)2)31-22-9-14-3-15(10-22)5-16(4-14)11-22;/h6-8,14-16,20H,3-5,9-12H2,1-2H3;1H/b31-21+;
InChIKeyJVZKOIPCOCTEMA-GEQVRVAYSA-N
XLogP6.83
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 56.83
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-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 87365279) is N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride is CC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl.
What is the InChIKey of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is JVZKOIPCOCTEMA-GEQVRVAYSA-N. The full InChI is InChI=1S/C24H27F6N3OS.ClH/c1-13(34)33(19-7-17(23(25,26)27)6-18(8-19)24(28,29)30)20-12-35-21(32(20)2)31-22-9-14-3-15(10-22)5-16(4-14)11-22;/h6-8,14-16,20H,3-5,9-12H2,1-2H3;1H/b31-21+;.
What are the key properties of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride?
N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 556.02 g/mol, XLogP of 6.83, 3 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-methyl-1,3-thiazolidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 87365279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).