9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 155825021

IUPAC9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCCC3(CC(Nc4ncccn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-14-4-5-16(24-14)11-22-9-2-6-18(13-22)10-15(12-23-18)21-17-19-7-3-8-20-17;2*3-2(4,5)1(6)7/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,20,21);2*(H,6,7)
InChIKeyLSNYHFKHLIMBQZ-UHFFFAOYSA-N
MW572.53 g/mol
LogP4.35
Rot. Bonds4

About 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825021) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825021
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC Name9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCCC3(CC(Nc4ncccn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-14-4-5-16(24-14)11-22-9-2-6-18(13-22)10-15(12-23-18)21-17-19-7-3-8-20-17;2*3-2(4,5)1(6)7/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,20,21);2*(H,6,7)
InChIKeyLSNYHFKHLIMBQZ-UHFFFAOYSA-N
XLogP4.35
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743776
N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743775
11-Pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746650
N-[[(3S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021498
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371828
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371829
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97412210
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97412211
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486521
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486524
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489457
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489460

Frequently Asked Questions

What is the IUPAC name of 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155825021) is 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCCC3(CC(Nc4ncccn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSNYHFKHLIMBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-14-4-5-16(24-14)11-22-9-2-6-18(13-22)10-15(12-23-18)21-17-19-7-3-8-20-17;2*3-2(4,5)1(6)7/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,20,21);2*(H,6,7).
What are the key properties of 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).