8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 155832732

IUPAC8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC3(CC(OCC4CCCC4)CCO3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-11-23-17(19-14)9-20-12-18(13-20)8-16(6-7-22-18)21-10-15-4-2-3-5-15;3-2(4,5)1(6)7/h11,15-16H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyXHXTUQBROFOOLP-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.03
Rot. Bonds5

About 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155832732) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155832732
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC3(CC(OCC4CCCC4)CCO3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-14-11-23-17(19-14)9-20-12-18(13-20)8-16(6-7-22-18)21-10-15-4-2-3-5-15;3-2(4,5)1(6)7/h11,15-16H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyXHXTUQBROFOOLP-UHFFFAOYSA-N
XLogP4.03
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021418
(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021578
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021770
(4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021953
(4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127022284
(4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 127023927
8-Ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826567
2-[[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155827509
3-Ethoxy-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828251
2-[[2-[(4-Methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155832435
3-Ethoxy-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155834421
2-[(4-Methyl-1,3-thiazol-2-yl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155840146

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155832732) is 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1csc(CN2CC3(CC(OCC4CCCC4)CCO3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is XHXTUQBROFOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-14-11-23-17(19-14)9-20-12-18(13-20)8-16(6-7-22-18)21-10-15-4-2-3-5-15;3-2(4,5)1(6)7/h11,15-16H,2-10,12-13H2,1H3;(H,6,7).
What are the key properties of 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopentylmethoxy)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).