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

C21H25F6N3O5S2 — CID 155849978

IUPAC4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-3-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(CN2CCOC3(CCN(Cc4ccsc4)CC3)C2)n1
InChIInChI=1S/C17H23N3OS2.2C2HF3O2/c1-9-22-13-15(1)11-19-5-2-17(3-6-19)14-20(7-8-21-17)12-16-18-4-10-23-16;2*3-2(4,5)1(6)7/h1,4,9-10,13H,2-3,5-8,11-12,14H2;2*(H,6,7)
InChIKeyUMGOIXWQPGUDIQ-UHFFFAOYSA-N
MW577.57 g/mol
LogP4.34
Rot. Bonds4

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

4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849978) 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-3-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-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849978
Molecular FormulaC21H25F6N3O5S2
Molecular Weight577.57 g/mol
Exact Mass577.11
IUPAC Name4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-3-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(CN2CCOC3(CCN(Cc4ccsc4)CC3)C2)n1
InChIInChI=1S/C17H23N3OS2.2C2HF3O2/c1-9-22-13-15(1)11-19-5-2-17(3-6-19)14-20(7-8-21-17)12-16-18-4-10-23-16;2*3-2(4,5)1(6)7/h1,4,9-10,13H,2-3,5-8,11-12,14H2;2*(H,6,7)
InChIKeyUMGOIXWQPGUDIQ-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-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-3-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-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155849978) is 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-3-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-3-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-3-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(CN2CCOC3(CCN(Cc4ccsc4)CC3)C2)n1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UMGOIXWQPGUDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2.2C2HF3O2/c1-9-22-13-15(1)11-19-5-2-17(3-6-19)14-20(7-8-21-17)12-16-18-4-10-23-16;2*3-2(4,5)1(6)7/h1,4,9-10,13H,2-3,5-8,11-12,14H2;2*(H,6,7).
What are the key properties of 4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
4-(1,3-thiazol-2-ylmethyl)-9-(thiophen-3-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-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).