2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C21H30F3NO5S — CID 155835158

IUPAC2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO3S.C2HF3O2/c1-15-2-3-18(24-15)11-20-13-19(14-20)10-17(6-9-23-19)22-12-16-4-7-21-8-5-16;3-2(4,5)1(6)7/h2-3,16-17H,4-14H2,1H3;(H,6,7)
InChIKeyRBEGWWGRMKNUAJ-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.87
Rot. Bonds5

About 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155835158) has the molecular formula C21H30F3NO5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155835158
Molecular FormulaC21H30F3NO5S
Molecular Weight465.53 g/mol
Exact Mass465.18
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO3S.C2HF3O2/c1-15-2-3-18(24-15)11-20-13-19(14-20)10-17(6-9-23-19)22-12-16-4-7-21-8-5-16;3-2(4,5)1(6)7/h2-3,16-17H,4-14H2,1H3;(H,6,7)
InChIKeyRBEGWWGRMKNUAJ-UHFFFAOYSA-N
XLogP3.87
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 131649957
(8R)-2-(furan-3-ylmethyl)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124805158
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 131663586
7-(cyclopropylmethoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155834845
2-[(4-fluorophenyl)methyl]-8-methoxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155869013
(8R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124812434
2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124796344
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979
(8R)-2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124816647
2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155840227
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179
2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155833689

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155835158) is 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is RBEGWWGRMKNUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S.C2HF3O2/c1-15-2-3-18(24-15)11-20-13-19(14-20)10-17(6-9-23-19)22-12-16-4-7-21-8-5-16;3-2(4,5)1(6)7/h2-3,16-17H,4-14H2,1H3;(H,6,7).
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 465.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).