2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid

C18H26F3N3O6S — CID 155856871

IUPAC2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCOC2(COCCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O4S.C2HF3O2/c1-13-17-14(9-24-13)7-18-3-5-22-12-16(10-18)11-19(4-6-23-16)15(20)8-21-2;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyFFAAPRKMUUIFBF-UHFFFAOYSA-N
MW469.48 g/mol
LogP1.16
Rot. Bonds4

About 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155856871) has the molecular formula C18H26F3N3O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155856871
Molecular FormulaC18H26F3N3O6S
Molecular Weight469.48 g/mol
Exact Mass469.15
IUPAC Name2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCOC2(COCCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O4S.C2HF3O2/c1-13-17-14(9-24-13)7-18-3-5-22-12-16(10-18)11-19(4-6-23-16)15(20)8-21-2;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyFFAAPRKMUUIFBF-UHFFFAOYSA-N
XLogP1.16
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155856871) is 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCOC2(COCCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FFAAPRKMUUIFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S.C2HF3O2/c1-13-17-14(9-24-13)7-18-3-5-22-12-16(10-18)11-19(4-6-23-16)15(20)8-21-2;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.48 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).