2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C19H21F6N3O4S2 — CID 118746135

IUPAC2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC3(CCN(Cc4ccsc4)C3)C2)n1
InChIInChI=1S/C15H19N3S2.2C2HF3O2/c1-5-19-9-13(1)7-17-4-2-15(10-17)11-18(12-15)8-14-16-3-6-20-14;2*3-2(4,5)1(6)7/h1,3,5-6,9H,2,4,7-8,10-12H2;2*(H,6,7)
InChIKeyQHZVGMWQKTUULN-UHFFFAOYSA-N
MW533.52 g/mol
LogP4.18
Rot. Bonds4

About 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746135) has the molecular formula C19H21F6N3O4S2 and a molecular weight of 533.52 g/mol. Its IUPAC name is 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746135
Molecular FormulaC19H21F6N3O4S2
Molecular Weight533.52 g/mol
Exact Mass533.09
IUPAC Name2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC3(CCN(Cc4ccsc4)C3)C2)n1
InChIInChI=1S/C15H19N3S2.2C2HF3O2/c1-5-19-9-13(1)7-17-4-2-15(10-17)11-18(12-15)8-14-16-3-6-20-14;2*3-2(4,5)1(6)7/h1,3,5-6,9H,2,4,7-8,10-12H2;2*(H,6,7)
InChIKeyQHZVGMWQKTUULN-UHFFFAOYSA-N
XLogP4.18
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118746135) is 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC3(CCN(Cc4ccsc4)C3)C2)n1.
What is the InChIKey of 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QHZVGMWQKTUULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S2.2C2HF3O2/c1-5-19-9-13(1)7-17-4-2-15(10-17)11-18(12-15)8-14-16-3-6-20-14;2*3-2(4,5)1(6)7/h1,3,5-6,9H,2,4,7-8,10-12H2;2*(H,6,7).
What are the key properties of 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).