8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C21H31F3N2O4S — CID 155829052

IUPAC8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC2(C1)OCCC2CCOCC1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O2S.C2HF3O2/c1-15-18(24-14-20-15)10-21-12-19(13-21)17(7-9-23-19)6-8-22-11-16-4-2-3-5-16;3-2(4,5)1(6)7/h14,16-17H,2-13H2,1H3;(H,6,7)
InChIKeyAOOJUMKWJWKVGD-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.27
Rot. Bonds7

About 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155829052) has the molecular formula C21H31F3N2O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155829052
Molecular FormulaC21H31F3N2O4S
Molecular Weight464.55 g/mol
Exact Mass464.20
IUPAC Name8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC2(C1)OCCC2CCOCC1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O2S.C2HF3O2/c1-15-18(24-14-20-15)10-21-12-19(13-21)17(7-9-23-19)6-8-22-11-16-4-2-3-5-16;3-2(4,5)1(6)7/h14,16-17H,2-13H2,1H3;(H,6,7)
InChIKeyAOOJUMKWJWKVGD-UHFFFAOYSA-N
XLogP4.27
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155829052) is 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC2(C1)OCCC2CCOCC1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is AOOJUMKWJWKVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S.C2HF3O2/c1-15-18(24-14-20-15)10-21-12-19(13-21)17(7-9-23-19)6-8-22-11-16-4-2-3-5-16;3-2(4,5)1(6)7/h14,16-17H,2-13H2,1H3;(H,6,7).
What are the key properties of 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 464.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopentylmethoxy)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).