3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C18H25F3N4O3S — CID 10288073

IUPAC3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CSCN1C(=O)CN(N)C1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4OS.C2HF3O2/c17-6-14-8-22-9-19(14)15(21)7-20(18)16-12-2-10-1-11(4-12)5-13(16)3-10;3-2(4,5)1(6)7/h10-14,16H,1-5,7-9,18H2;(H,6,7)
InChIKeyLZNNPDKHPUMVCA-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.05
Rot. Bonds3

About 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 10288073) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID10288073
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CSCN1C(=O)CN(N)C1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4OS.C2HF3O2/c17-6-14-8-22-9-19(14)15(21)7-20(18)16-12-2-10-1-11(4-12)5-13(16)3-10;3-2(4,5)1(6)7/h10-14,16H,1-5,7-9,18H2;(H,6,7)
InChIKeyLZNNPDKHPUMVCA-UHFFFAOYSA-N
XLogP2.05
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 10288073) is 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1CSCN1C(=O)CN(N)C1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LZNNPDKHPUMVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS.C2HF3O2/c17-6-14-8-22-9-19(14)15(21)7-20(18)16-12-2-10-1-11(4-12)5-13(16)3-10;3-2(4,5)1(6)7/h10-14,16H,1-5,7-9,18H2;(H,6,7).
What are the key properties of 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-adamantyl(amino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10288073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).