2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O7S — CID 155838090

IUPAC2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCC(CN4CCOCC4)O3)C2)n1
InChIInChI=1S/C17H27N3O3S.2C2HF3O2/c1-2-17(23-15(1)11-19-4-7-21-8-5-19)13-20(6-9-22-14-17)12-16-18-3-10-24-16;2*3-2(4,5)1(6)7/h3,10,15H,1-2,4-9,11-14H2;2*(H,6,7)
InChIKeyZRENITQJPLBNDC-UHFFFAOYSA-N
MW581.53 g/mol
LogP2.49
Rot. Bonds4

About 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838090) has the molecular formula C21H29F6N3O7S and a molecular weight of 581.53 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838090
Molecular FormulaC21H29F6N3O7S
Molecular Weight581.53 g/mol
Exact Mass581.16
IUPAC Name2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCC(CN4CCOCC4)O3)C2)n1
InChIInChI=1S/C17H27N3O3S.2C2HF3O2/c1-2-17(23-15(1)11-19-4-7-21-8-5-19)13-20(6-9-22-14-17)12-16-18-3-10-24-16;2*3-2(4,5)1(6)7/h3,10,15H,1-2,4-9,11-14H2;2*(H,6,7)
InChIKeyZRENITQJPLBNDC-UHFFFAOYSA-N
XLogP2.49
TPSA121.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645999
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
N-methyl-N-[[(2R,5R)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine
CID 124520064
(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846226
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
9-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155860242
7-benzyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155826406
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848604
9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155823971

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155838090) is 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCC(CN4CCOCC4)O3)C2)n1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZRENITQJPLBNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.2C2HF3O2/c1-2-17(23-15(1)11-19-4-7-21-8-5-19)13-20(6-9-22-14-17)12-16-18-3-10-24-16;2*3-2(4,5)1(6)7/h3,10,15H,1-2,4-9,11-14H2;2*(H,6,7).
What are the key properties of 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.53 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).