4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O5S2 — CID 155841187

IUPAC4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CN(Cc2nccs2)CCO3)c1
InChIInChI=1S/C17H23N3OS2.2C2HF3O2/c1-2-15(22-10-1)12-19-6-3-17(4-7-19)14-20(8-9-21-17)13-16-18-5-11-23-16;2*3-2(4,5)1(6)7/h1-2,5,10-11H,3-4,6-9,12-14H2;2*(H,6,7)
InChIKeySFLUDTYSPROTFM-UHFFFAOYSA-N
MW577.57 g/mol
LogP4.34
Rot. Bonds4

About 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841187) has the molecular formula C21H25F6N3O5S2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841187
Molecular FormulaC21H25F6N3O5S2
Molecular Weight577.57 g/mol
Exact Mass577.11
IUPAC Name4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CN(Cc2nccs2)CCO3)c1
InChIInChI=1S/C17H23N3OS2.2C2HF3O2/c1-2-15(22-10-1)12-19-6-3-17(4-7-19)14-20(8-9-21-17)13-16-18-5-11-23-16;2*3-2(4,5)1(6)7/h1-2,5,10-11H,3-4,6-9,12-14H2;2*(H,6,7)
InChIKeySFLUDTYSPROTFM-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744093
4-(5-Methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118744322
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
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
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
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155831874
9-[(1-Methylpyrrol-2-yl)methyl]-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155836414
[4-(1,3-Thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837012
5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155838700
8-(1,3-Thiazol-2-yl)-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155842368
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)CN(Cc2nccs2)CCO3)c1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SFLUDTYSPROTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2.2C2HF3O2/c1-2-15(22-10-1)12-19-6-3-17(4-7-19)14-20(8-9-21-17)13-16-18-5-11-23-16;2*3-2(4,5)1(6)7/h1-2,5,10-11H,3-4,6-9,12-14H2;2*(H,6,7).
What are the key properties of 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).