8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H28F6N2O6S — CID 118745758

IUPAC8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccsc1CN1CCC2(CC1)CC(OCc1cccnc1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S.2C2HF3O2/c1-16-4-10-25-19(16)13-22-8-5-20(6-9-22)11-18(15-24-20)23-14-17-3-2-7-21-12-17;2*3-2(4,5)1(6)7/h2-4,7,10,12,18H,5-6,8-9,11,13-15H2,1H3;2*(H,6,7)
InChIKeyLBBXTYDUYPUQHC-UHFFFAOYSA-N
MW586.55 g/mol
LogP5.06
Rot. Bonds5

About 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745758) has the molecular formula C24H28F6N2O6S and a molecular weight of 586.55 g/mol. Its IUPAC name is 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745758
Molecular FormulaC24H28F6N2O6S
Molecular Weight586.55 g/mol
Exact Mass586.16
IUPAC Name8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccsc1CN1CCC2(CC1)CC(OCc1cccnc1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S.2C2HF3O2/c1-16-4-10-25-19(16)13-22-8-5-20(6-9-22)11-18(15-24-20)23-14-17-3-2-7-21-12-17;2*3-2(4,5)1(6)7/h2-4,7,10,12,18H,5-6,8-9,11,13-15H2,1H3;2*(H,6,7)
InChIKeyLBBXTYDUYPUQHC-UHFFFAOYSA-N
XLogP5.06
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745758) is 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ccsc1CN1CCC2(CC1)CC(OCc1cccnc1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LBBXTYDUYPUQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.2C2HF3O2/c1-16-4-10-25-19(16)13-22-8-5-20(6-9-22)11-18(15-24-20)23-14-17-3-2-7-21-12-17;2*3-2(4,5)1(6)7/h2-4,7,10,12,18H,5-6,8-9,11,13-15H2,1H3;2*(H,6,7).
What are the key properties of 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).