1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C16H22F3N3O3S — CID 118745115

IUPAC1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3OS.C2HF3O2/c1-2-17-13(18)4-6-14(17)5-3-8-16(11-14)10-12-15-7-9-19-12;3-2(4,5)1(6)7/h7,9H,2-6,8,10-11H2,1H3;(H,6,7)
InChIKeyUYOKAQMCGNCLSZ-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.75
Rot. Bonds3

About 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118745115) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118745115
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3OS.C2HF3O2/c1-2-17-13(18)4-6-14(17)5-3-8-16(11-14)10-12-15-7-9-19-12;3-2(4,5)1(6)7/h7,9H,2-6,8,10-11H2,1H3;(H,6,7)
InChIKeyUYOKAQMCGNCLSZ-UHFFFAOYSA-N
XLogP2.75
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-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 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118745115) is 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCN1C(=O)CCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is UYOKAQMCGNCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS.C2HF3O2/c1-2-17-13(18)4-6-14(17)5-3-8-16(11-14)10-12-15-7-9-19-12;3-2(4,5)1(6)7/h7,9H,2-6,8,10-11H2,1H3;(H,6,7).
What are the key properties of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 393.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).