5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 118744436

IUPAC5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCC3(CCOCC3COCC3CC3)CC2)n1
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-2-15(1)12-22-14-16-13-21-9-5-18(16)3-7-20(8-4-18)11-17-19-6-10-23-17;3-2(4,5)1(6)7/h6,10,15-16H,1-5,7-9,11-14H2;(H,6,7)
InChIKeyWOLLXMJILBWCER-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.82
Rot. Bonds6

About 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744436) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744436
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCC3(CCOCC3COCC3CC3)CC2)n1
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-2-15(1)12-22-14-16-13-21-9-5-18(16)3-7-20(8-4-18)11-17-19-6-10-23-17;3-2(4,5)1(6)7/h6,10,15-16H,1-5,7-9,11-14H2;(H,6,7)
InChIKeyWOLLXMJILBWCER-UHFFFAOYSA-N
XLogP3.82
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744436) is 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCC3(CCOCC3COCC3CC3)CC2)n1.
What is the InChIKey of 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is WOLLXMJILBWCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-2-15(1)12-22-14-16-13-21-9-5-18(16)3-7-20(8-4-18)11-17-19-6-10-23-17;3-2(4,5)1(6)7/h6,10,15-16H,1-5,7-9,11-14H2;(H,6,7).
What are the key properties of 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).