2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C20H24F6N4O5S2 — CID 155838675

IUPAC2,10-bis(1,3-thiazol-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.c1csc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)n1
InChIInChI=1S/C16H22N4OS2.2C2HF3O2/c1-4-19(9-14-17-2-7-22-14)11-16(1)12-20(5-6-21-13-16)10-15-18-3-8-23-15;2*3-2(4,5)1(6)7/h2-3,7-8H,1,4-6,9-13H2;2*(H,6,7)
InChIKeyGUGVGDBZMLUYJB-UHFFFAOYSA-N
MW578.56 g/mol
LogP3.59
Rot. Bonds4

About 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838675) has the molecular formula C20H24F6N4O5S2 and a molecular weight of 578.56 g/mol. Its IUPAC name is 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838675
Molecular FormulaC20H24F6N4O5S2
Molecular Weight578.56 g/mol
Exact Mass578.11
IUPAC Name2,10-bis(1,3-thiazol-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.c1csc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)n1
InChIInChI=1S/C16H22N4OS2.2C2HF3O2/c1-4-19(9-14-17-2-7-22-14)11-16(1)12-20(5-6-21-13-16)10-15-18-3-8-23-15;2*3-2(4,5)1(6)7/h2-3,7-8H,1,4-6,9-13H2;2*(H,6,7)
InChIKeyGUGVGDBZMLUYJB-UHFFFAOYSA-N
XLogP3.59
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

10-(Cyclopropylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745766
2-(Oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746963
N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155824903
2-(1,3-Thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 155826801
1-[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155838193
2-(2-Methoxyethyl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155841241
10-Cyclopropylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155845327
2-Methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155846161
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
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155849490
10-Methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155859953
10-Ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155861293

Frequently Asked Questions

What is the IUPAC name of 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155838675) is 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,10-bis(1,3-thiazol-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.c1csc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)n1.
What is the InChIKey of 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GUGVGDBZMLUYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2.2C2HF3O2/c1-4-19(9-14-17-2-7-22-14)11-16(1)12-20(5-6-21-13-16)10-15-18-3-8-23-15;2*3-2(4,5)1(6)7/h2-3,7-8H,1,4-6,9-13H2;2*(H,6,7).
What are the key properties of 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.56 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).