3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 118744651

IUPAC3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CCC3(CC2)COC(COCC2CC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-12-23-17(19-14)9-20-6-4-18(5-7-20)8-16(22-13-18)11-21-10-15-2-3-15;3-2(4,5)1(6)7/h12,15-16H,2-11,13H2,1H3;(H,6,7)
InChIKeyDPYLDBODBRJDOD-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.88
Rot. Bonds6

About 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744651) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744651
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CCC3(CC2)COC(COCC2CC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-12-23-17(19-14)9-20-6-4-18(5-7-20)8-16(22-13-18)11-21-10-15-2-3-15;3-2(4,5)1(6)7/h12,15-16H,2-11,13H2,1H3;(H,6,7)
InChIKeyDPYLDBODBRJDOD-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744651) is 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1csc(CN2CCC3(CC2)COC(COCC2CC2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is DPYLDBODBRJDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-14-12-23-17(19-14)9-20-6-4-18(5-7-20)8-16(22-13-18)11-21-10-15-2-3-15;3-2(4,5)1(6)7/h12,15-16H,2-11,13H2,1H3;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).