2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid

C15H22F3N3O2S — CID 155841517

IUPAC2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCCN(c3nccs3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3S.C2HF3O2/c1-15-8-4-13(5-9-15)3-2-7-16(11-13)12-14-6-10-17-12;3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;(H,6,7)
InChIKeyKEGGLMUIPMNVDX-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.09
Rot. Bonds1

About 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid

2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155841517) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155841517
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC Name2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCCN(c3nccs3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3S.C2HF3O2/c1-15-8-4-13(5-9-15)3-2-7-16(11-13)12-14-6-10-17-12;3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;(H,6,7)
InChIKeyKEGGLMUIPMNVDX-UHFFFAOYSA-N
XLogP3.09
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155841517) is 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid is CN1CCC2(CCCN(c3nccs3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is KEGGLMUIPMNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S.C2HF3O2/c1-15-8-4-13(5-9-15)3-2-7-16(11-13)12-14-6-10-17-12;3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;(H,6,7).
What are the key properties of 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 365.42 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).