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)

C21H26F6N4O5S2 — CID 155849490

IUPAC10-[(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)
SMILESCc1nc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS2.2C2HF3O2/c1-14-19-15(10-24-14)8-21-5-6-22-13-17(12-21)2-4-20(11-17)9-16-18-3-7-23-16;2*3-2(4,5)1(6)7/h3,7,10H,2,4-6,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeyAALAZOOJLXIKMK-UHFFFAOYSA-N
MW592.58 g/mol
LogP3.90
Rot. Bonds4

About 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)

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) (PubChem CID 155849490) has the molecular formula C21H26F6N4O5S2 and a molecular weight of 592.58 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name10-[(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)
PubChem CID155849490
Molecular FormulaC21H26F6N4O5S2
Molecular Weight592.58 g/mol
Exact Mass592.12
IUPAC Name10-[(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)
SMILESCc1nc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS2.2C2HF3O2/c1-14-19-15(10-24-14)8-21-5-6-22-13-17(12-21)2-4-20(11-17)9-16-18-3-7-23-16;2*3-2(4,5)1(6)7/h3,7,10H,2,4-6,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeyAALAZOOJLXIKMK-UHFFFAOYSA-N
XLogP3.90
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Related Compounds

(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023571
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825382
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155826572
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-10-propyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833019
2,10-Bis(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155838675
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
2-(2-Methoxyethyl)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155844500
2-Methyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155849488
2-[(1-Methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853044
(5R)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384958
(5S)-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384959
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131658664

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1nc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is AALAZOOJLXIKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS2.2C2HF3O2/c1-14-19-15(10-24-14)8-21-5-6-22-13-17(12-21)2-4-20(11-17)9-16-18-3-7-23-16;2*3-2(4,5)1(6)7/h3,7,10H,2,4-6,8-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 592.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155849490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).