2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O5S — CID 118745589

IUPAC2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CCC3(COCCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C18H23N3OS.2C2HF3O2/c1-2-7-19-17(5-1)21-8-6-18(14-21)13-20(9-10-22-15-18)12-16-4-3-11-23-16;2*3-2(4,5)1(6)7/h1-5,7,11H,6,8-10,12-15H2;2*(H,6,7)
InChIKeyPNMKIPRVBZEPLV-UHFFFAOYSA-N
MW557.51 g/mol
LogP4.14
Rot. Bonds3

About 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745589) has the molecular formula C22H25F6N3O5S and a molecular weight of 557.51 g/mol. Its IUPAC name is 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745589
Molecular FormulaC22H25F6N3O5S
Molecular Weight557.51 g/mol
Exact Mass557.14
IUPAC Name2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CCC3(COCCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C18H23N3OS.2C2HF3O2/c1-2-7-19-17(5-1)21-8-6-18(14-21)13-20(9-10-22-15-18)12-16-4-3-11-23-16;2*3-2(4,5)1(6)7/h1-5,7,11H,6,8-10,12-15H2;2*(H,6,7)
InChIKeyPNMKIPRVBZEPLV-UHFFFAOYSA-N
XLogP4.14
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-Pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742469
2-Pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118745590
10-Ethylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118743871
10-Methylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118743873
7-Pyridin-2-yl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744012
2-Pyridin-2-yl-11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744202
10-Cyclopropylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118744269
10-Propylsulfonyl-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 118744273
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746211
11-Pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746650
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747008
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747012

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118745589) is 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CCC3(COCCN(Cc4cccs4)C3)C2)nc1.
What is the InChIKey of 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PNMKIPRVBZEPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2C2HF3O2/c1-2-7-19-17(5-1)21-8-6-18(14-21)13-20(9-10-22-15-18)12-16-4-3-11-23-16;2*3-2(4,5)1(6)7/h1-5,7,11H,6,8-10,12-15H2;2*(H,6,7).
What are the key properties of 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).