11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C18H22F3N5O3S — CID 118745495

IUPAC11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CCCN(c4nncs4)C3)C2)c1
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-3-14(9-17-5-1)20-7-8-22-12-16(10-20)4-2-6-21(11-16)15-19-18-13-23-15;3-2(4,5)1(6)7/h1,3,5,9,13H,2,4,6-8,10-12H2;(H,6,7)
InChIKeyHCNGMXVLGHLUGX-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.69
Rot. Bonds2

About 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118745495) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118745495
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CCCN(c4nncs4)C3)C2)c1
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-3-14(9-17-5-1)20-7-8-22-12-16(10-20)4-2-6-21(11-16)15-19-18-13-23-15;3-2(4,5)1(6)7/h1,3,5,9,13H,2,4,6-8,10-12H2;(H,6,7)
InChIKeyHCNGMXVLGHLUGX-UHFFFAOYSA-N
XLogP2.69
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118745495) is 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cncc(N2CCOCC3(CCCN(c4nncs4)C3)C2)c1.
What is the InChIKey of 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is HCNGMXVLGHLUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS.C2HF3O2/c1-3-14(9-17-5-1)20-7-8-22-12-16(10-20)4-2-6-21(11-16)15-19-18-13-23-15;3-2(4,5)1(6)7/h1,3,5,9,13H,2,4,6-8,10-12H2;(H,6,7).
What are the key properties of 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 445.47 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).