3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5S — CID 155857308

IUPAC3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C2COC3(CCN(c4nccs4)CC3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.2C2HF3O2/c1-18-7-9-19(10-8-18)14-12-16(21-13-14)2-5-20(6-3-16)15-17-4-11-22-15;2*3-2(4,5)1(6)7/h4,11,14H,2-3,5-10,12-13H2,1H3;2*(H,6,7)
InChIKeyUPQCPZFQSGAHAO-UHFFFAOYSA-N
MW550.52 g/mol
LogP2.79
Rot. Bonds2

About 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857308) has the molecular formula C20H28F6N4O5S and a molecular weight of 550.52 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155857308
Molecular FormulaC20H28F6N4O5S
Molecular Weight550.52 g/mol
Exact Mass550.17
IUPAC Name3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C2COC3(CCN(c4nccs4)CC3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4OS.2C2HF3O2/c1-18-7-9-19(10-8-18)14-12-16(21-13-14)2-5-20(6-3-16)15-17-4-11-22-15;2*3-2(4,5)1(6)7/h4,11,14H,2-3,5-10,12-13H2,1H3;2*(H,6,7)
InChIKeyUPQCPZFQSGAHAO-UHFFFAOYSA-N
XLogP2.79
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155857308) is 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C2COC3(CCN(c4nccs4)CC3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UPQCPZFQSGAHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.2C2HF3O2/c1-18-7-9-19(10-8-18)14-12-16(21-13-14)2-5-20(6-3-16)15-17-4-11-22-15;2*3-2(4,5)1(6)7/h4,11,14H,2-3,5-10,12-13H2,1H3;2*(H,6,7).
What are the key properties of 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.52 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).