3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid

C18H27F3N4O4S — CID 118742774

IUPAC3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(C(N)=O)CC2)CN1Cc1csc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-12-18-13(10-23-12)8-20-11-16(7-14(20)9-22-2)3-5-19(6-4-16)15(17)21;3-2(4,5)1(6)7/h10,14H,3-9,11H2,1-2H3,(H2,17,21);(H,6,7)
InChIKeyODZOUJLHRGIUPO-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.47
Rot. Bonds4

About 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid

3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118742774) has the molecular formula C18H27F3N4O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118742774
Molecular FormulaC18H27F3N4O4S
Molecular Weight452.50 g/mol
Exact Mass452.17
IUPAC Name3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(C(N)=O)CC2)CN1Cc1csc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-12-18-13(10-23-12)8-20-11-16(7-14(20)9-22-2)3-5-19(6-4-16)15(17)21;3-2(4,5)1(6)7/h10,14H,3-9,11H2,1-2H3,(H2,17,21);(H,6,7)
InChIKeyODZOUJLHRGIUPO-UHFFFAOYSA-N
XLogP2.47
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid (CID 118742774) is 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(C(N)=O)CC2)CN1Cc1csc(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODZOUJLHRGIUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.C2HF3O2/c1-12-18-13(10-23-12)8-20-11-16(7-14(20)9-22-2)3-5-19(6-4-16)15(17)21;3-2(4,5)1(6)7/h10,14H,3-9,11H2,1-2H3,(H2,17,21);(H,6,7).
What are the key properties of 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid?
3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).