2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C24H34F3N3O3S — CID 155832074

IUPAC2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CCC2)CCC12CN(CC1CCCCC1)CC2c1nccs1
InChIInChI=1S/C22H33N3OS.C2HF3O2/c26-21-22(9-11-25(21)14-18-7-4-8-18)16-24(13-17-5-2-1-3-6-17)15-19(22)20-23-10-12-27-20;3-2(4,5)1(6)7/h10,12,17-19H,1-9,11,13-16H2;(H,6,7)
InChIKeyHWBQXEKBDKIQIW-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.77
Rot. Bonds5

About 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155832074) has the molecular formula C24H34F3N3O3S and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155832074
Molecular FormulaC24H34F3N3O3S
Molecular Weight501.62 g/mol
Exact Mass501.23
IUPAC Name2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CCC2)CCC12CN(CC1CCCCC1)CC2c1nccs1
InChIInChI=1S/C22H33N3OS.C2HF3O2/c26-21-22(9-11-25(21)14-18-7-4-8-18)16-24(13-17-5-2-1-3-6-17)15-19(22)20-23-10-12-27-20;3-2(4,5)1(6)7/h10,12,17-19H,1-9,11,13-16H2;(H,6,7)
InChIKeyHWBQXEKBDKIQIW-UHFFFAOYSA-N
XLogP4.77
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155832074) is 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(CC2CCC2)CCC12CN(CC1CCCCC1)CC2c1nccs1.
What is the InChIKey of 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is HWBQXEKBDKIQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS.C2HF3O2/c26-21-22(9-11-25(21)14-18-7-4-8-18)16-24(13-17-5-2-1-3-6-17)15-19(22)20-23-10-12-27-20;3-2(4,5)1(6)7/h10,12,17-19H,1-9,11,13-16H2;(H,6,7).
What are the key properties of 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 501.62 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-7-(cyclohexylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).