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

C21H25F6N3O5S2 — CID 155860261

IUPAC2-(1,3-thiazol-2-ylmethyl)-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.c1csc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)c1
InChIInChI=1S/C17H23N3OS2.2C2HF3O2/c1-2-15(22-8-1)10-20-6-7-21-14-17(13-20)3-5-19(12-17)11-16-18-4-9-23-16;2*3-2(4,5)1(6)7/h1-2,4,8-9H,3,5-7,10-14H2;2*(H,6,7)
InChIKeyIAVZTHBIDQNZOM-UHFFFAOYSA-N
MW577.57 g/mol
LogP4.20
Rot. Bonds4

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

2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860261) has the molecular formula C21H25F6N3O5S2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860261
Molecular FormulaC21H25F6N3O5S2
Molecular Weight577.57 g/mol
Exact Mass577.11
IUPAC Name2-(1,3-thiazol-2-ylmethyl)-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.c1csc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)c1
InChIInChI=1S/C17H23N3OS2.2C2HF3O2/c1-2-15(22-8-1)10-20-6-7-21-14-17(13-20)3-5-19(12-17)11-16-18-4-9-23-16;2*3-2(4,5)1(6)7/h1-2,4,8-9H,3,5-7,10-14H2;2*(H,6,7)
InChIKeyIAVZTHBIDQNZOM-UHFFFAOYSA-N
XLogP4.20
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

10-[(4-Fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745802
(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023391
10-[(5-Methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155823789
10-(1,3-Thiazol-2-ylmethyl)-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155824902
10-(Pyridin-4-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155825157
2-[[2-(Thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155825350
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828505
9-[(5-Methylthiophen-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829445
4-(1,3-Thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155841187
2-[[2-[(5-Methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155845548
[2-(1,3-Thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850138
10-(Pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155851521

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155860261) is 2-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(1,3-thiazol-2-ylmethyl)-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.c1csc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)c1.
What is the InChIKey of 2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IAVZTHBIDQNZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2.2C2HF3O2/c1-2-15(22-8-1)10-20-6-7-21-14-17(13-20)3-5-19(12-17)11-16-18-4-9-23-16;2*3-2(4,5)1(6)7/h1-2,4,8-9H,3,5-7,10-14H2;2*(H,6,7).
What are the key properties of 2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.57 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).