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

C17H26F3N3O4S2 — CID 118743029

IUPAC2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S2.C2HF3O2/c1-2-22(19,20)18-10-5-15(6-11-18)3-8-17(9-4-15)13-14-16-7-12-21-14;3-2(4,5)1(6)7/h7,12H,2-6,8-11,13H2,1H3;(H,6,7)
InChIKeyMQNJWVKKVGFFRV-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.80
Rot. Bonds4

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

2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743029) has the molecular formula C17H26F3N3O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743029
Molecular FormulaC17H26F3N3O4S2
Molecular Weight457.54 g/mol
Exact Mass457.13
IUPAC Name2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S2.C2HF3O2/c1-2-22(19,20)18-10-5-15(6-11-18)3-8-17(9-4-15)13-14-16-7-12-21-14;3-2(4,5)1(6)7/h7,12H,2-6,8-11,13H2,1H3;(H,6,7)
InChIKeyMQNJWVKKVGFFRV-UHFFFAOYSA-N
XLogP2.80
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;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-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743029) is 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is MQNJWVKKVGFFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S2.C2HF3O2/c1-2-22(19,20)18-10-5-15(6-11-18)3-8-17(9-4-15)13-14-16-7-12-21-14;3-2(4,5)1(6)7/h7,12H,2-6,8-11,13H2,1H3;(H,6,7).
What are the key properties of 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 457.54 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).