8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O5S — CID 118746333

IUPAC8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CC(c2cccnc2)CO3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2OS.2C2HF3O2/c1-15-4-5-18(23-15)13-21-9-6-19(7-10-21)11-17(14-22-19)16-3-2-8-20-12-16;2*3-2(4,5)1(6)7/h2-5,8,12,17H,6-7,9-11,13-14H2,1H3;2*(H,6,7)
InChIKeyNSJKZUJBBVGGKU-UHFFFAOYSA-N
MW556.53 g/mol
LogP5.26
Rot. Bonds3

About 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746333) has the molecular formula C23H26F6N2O5S and a molecular weight of 556.53 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746333
Molecular FormulaC23H26F6N2O5S
Molecular Weight556.53 g/mol
Exact Mass556.15
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CC(c2cccnc2)CO3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2OS.2C2HF3O2/c1-15-4-5-18(23-15)13-21-9-6-19(7-10-21)11-17(14-22-19)16-3-2-8-20-12-16;2*3-2(4,5)1(6)7/h2-5,8,12,17H,6-7,9-11,13-14H2,1H3;2*(H,6,7)
InChIKeyNSJKZUJBBVGGKU-UHFFFAOYSA-N
XLogP5.26
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-Pyridin-3-yl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 118745889
3-Pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 118745891
8-[(5-Methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane
CID 118746334
8-(2-Methoxyethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743260
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
3-Pyridin-3-yl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745888
3-Pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745890
8-(Oxan-4-ylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745896
8-[(4-Fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745900
3-Pyridin-3-yl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745903
8-(Cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746331
3-Pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747056

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746333) is 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CC(c2cccnc2)CO3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NSJKZUJBBVGGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.2C2HF3O2/c1-15-4-5-18(23-15)13-21-9-6-19(7-10-21)11-17(14-22-19)16-3-2-8-20-12-16;2*3-2(4,5)1(6)7/h2-5,8,12,17H,6-7,9-11,13-14H2,1H3;2*(H,6,7).
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.53 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).