3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C17H27F3N4O3S — CID 10047981

IUPAC3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC1CC(N(N)CC(=O)N2CSCC2C#N)CC(C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4OS.C2HF3O2/c1-11-4-12(6-15(2,3)5-11)19(17)8-14(20)18-10-21-9-13(18)7-16;3-2(4,5)1(6)7/h11-13H,4-6,8-10,17H2,1-3H3;(H,6,7)
InChIKeyFFKNZTMEEDUEAT-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.44
Rot. Bonds3

About 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 10047981) has the molecular formula C17H27F3N4O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID10047981
Molecular FormulaC17H27F3N4O3S
Molecular Weight424.49 g/mol
Exact Mass424.18
IUPAC Name3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC1CC(N(N)CC(=O)N2CSCC2C#N)CC(C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4OS.C2HF3O2/c1-11-4-12(6-15(2,3)5-11)19(17)8-14(20)18-10-21-9-13(18)7-16;3-2(4,5)1(6)7/h11-13H,4-6,8-10,17H2,1-3H3;(H,6,7)
InChIKeyFFKNZTMEEDUEAT-UHFFFAOYSA-N
XLogP2.44
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.44
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-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 10047981) is 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is CC1CC(N(N)CC(=O)N2CSCC2C#N)CC(C)(C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FFKNZTMEEDUEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS.C2HF3O2/c1-11-4-12(6-15(2,3)5-11)19(17)8-14(20)18-10-21-9-13(18)7-16;3-2(4,5)1(6)7/h11-13H,4-6,8-10,17H2,1-3H3;(H,6,7).
What are the key properties of 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 424.49 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10047981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).