9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H24F3N3O5S2 — CID 118743011

IUPAC9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C15H23N3O3S2.C2HF3O2/c19-23(20,13-1-2-13)18-6-3-15(4-7-18)12-17(8-9-21-15)11-14-16-5-10-22-14;3-2(4,5)1(6)7/h5,10,13H,1-4,6-9,11-12H2;(H,6,7)
InChIKeyNRFGILIVDGCLGR-UHFFFAOYSA-N
MW471.52 g/mol
LogP1.94
Rot. Bonds4

About 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743011) has the molecular formula C17H24F3N3O5S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743011
Molecular FormulaC17H24F3N3O5S2
Molecular Weight471.52 g/mol
Exact Mass471.11
IUPAC Name9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C15H23N3O3S2.C2HF3O2/c19-23(20,13-1-2-13)18-6-3-15(4-7-18)12-17(8-9-21-15)11-14-16-5-10-22-14;3-2(4,5)1(6)7/h5,10,13H,1-4,6-9,11-12H2;(H,6,7)
InChIKeyNRFGILIVDGCLGR-UHFFFAOYSA-N
XLogP1.94
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;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-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743011) is 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CN(Cc1nccs1)CCO2.
What is the InChIKey of 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is NRFGILIVDGCLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S2.C2HF3O2/c19-23(20,13-1-2-13)18-6-3-15(4-7-18)12-17(8-9-21-15)11-14-16-5-10-22-14;3-2(4,5)1(6)7/h5,10,13H,1-4,6-9,11-12H2;(H,6,7).
What are the key properties of 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 471.52 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).