2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

C18H29F3N4O3S — CID 171692453

IUPAC2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3nnc(C)s3)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4OS.C2HF3O2/c1-12(2)20-11-16(9-14(20)10-21-4)5-7-19(8-6-16)15-18-17-13(3)22-15;3-2(4,5)1(6)7/h12,14H,5-11H2,1-4H3;(H,6,7)
InChIKeyBEPALCXNEYIISC-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.20
Rot. Bonds4

About 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 171692453) has the molecular formula C18H29F3N4O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID171692453
Molecular FormulaC18H29F3N4O3S
Molecular Weight438.52 g/mol
Exact Mass438.19
IUPAC Name2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3nnc(C)s3)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4OS.C2HF3O2/c1-12(2)20-11-16(9-14(20)10-21-4)5-7-19(8-6-16)15-18-17-13(3)22-15;3-2(4,5)1(6)7/h12,14H,5-11H2,1-4H3;(H,6,7)
InChIKeyBEPALCXNEYIISC-UHFFFAOYSA-N
XLogP3.20
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole
CID 131654595
2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155839957
8-(furan-2-ylmethyl)-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746867
3-(methoxymethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696000
(4-fluorophenyl)-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 134077951
(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 134074221
(3S)-3-(methoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 97375014
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983073
[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-oxazol-4-yl)methanone
CID 131655457
(3S)-8-(5-methyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97122563
3-(methoxymethyl)-N,N-dimethyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane-8-sulfonamide
CID 131644894
[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131684868

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 171692453) is 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(c3nnc(C)s3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is BEPALCXNEYIISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.C2HF3O2/c1-12(2)20-11-16(9-14(20)10-21-4)5-7-19(8-6-16)15-18-17-13(3)22-15;3-2(4,5)1(6)7/h12,14H,5-11H2,1-4H3;(H,6,7).
What are the key properties of 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 438.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).