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

C18H20F3N3O3S2 — CID 155829109

IUPAC9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(c2ccsc2)CCC12CCCN(Cc1nccs1)C2
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c20-15-16(4-7-19(15)13-2-8-21-11-13)3-1-6-18(12-16)10-14-17-5-9-22-14;3-2(4,5)1(6)7/h2,5,8-9,11H,1,3-4,6-7,10,12H2;(H,6,7)
InChIKeyFOYARBCOAHFKFY-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.86
Rot. Bonds3

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

9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155829109) has the molecular formula C18H20F3N3O3S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155829109
Molecular FormulaC18H20F3N3O3S2
Molecular Weight447.50 g/mol
Exact Mass447.09
IUPAC Name9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(c2ccsc2)CCC12CCCN(Cc1nccs1)C2
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c20-15-16(4-7-19(15)13-2-8-21-11-13)3-1-6-18(12-16)10-14-17-5-9-22-14;3-2(4,5)1(6)7/h2,5,8-9,11H,1,3-4,6-7,10,12H2;(H,6,7)
InChIKeyFOYARBCOAHFKFY-UHFFFAOYSA-N
XLogP3.86
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-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 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155829109) is 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(c2ccsc2)CCC12CCCN(Cc1nccs1)C2.
What is the InChIKey of 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FOYARBCOAHFKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2.C2HF3O2/c20-15-16(4-7-19(15)13-2-8-21-11-13)3-1-6-18(12-16)10-14-17-5-9-22-14;3-2(4,5)1(6)7/h2,5,8-9,11H,1,3-4,6-7,10,12H2;(H,6,7).
What are the key properties of 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-thiazol-2-ylmethyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).