2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

C16H20F3N5O2S2 — CID 118743184

IUPAC2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCC3(CCCN(c4nncs4)C3)C2)n1
InChIInChI=1S/C14H19N5S2.C2HF3O2/c1-2-14(10-19(5-1)13-17-16-11-21-13)3-6-18(9-14)8-12-15-4-7-20-12;3-2(4,5)1(6)7/h4,7,11H,1-3,5-6,8-10H2;(H,6,7)
InChIKeyQNAMGYIFGJTVIH-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.12
Rot. Bonds3

About 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743184) has the molecular formula C16H20F3N5O2S2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID118743184
Molecular FormulaC16H20F3N5O2S2
Molecular Weight435.50 g/mol
Exact Mass435.10
IUPAC Name2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCC3(CCCN(c4nncs4)C3)C2)n1
InChIInChI=1S/C14H19N5S2.C2HF3O2/c1-2-14(10-19(5-1)13-17-16-11-21-13)3-6-18(9-14)8-12-15-4-7-20-12;3-2(4,5)1(6)7/h4,7,11H,1-3,5-6,8-10H2;(H,6,7)
InChIKeyQNAMGYIFGJTVIH-UHFFFAOYSA-N
XLogP3.12
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 118743184) is 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCC3(CCCN(c4nncs4)C3)C2)n1.
What is the InChIKey of 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is QNAMGYIFGJTVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S2.C2HF3O2/c1-2-14(10-19(5-1)13-17-16-11-21-13)3-6-18(9-14)8-12-15-4-7-20-12;3-2(4,5)1(6)7/h4,7,11H,1-3,5-6,8-10H2;(H,6,7).
What are the key properties of 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 435.50 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).