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

C18H26F3N3O4S — CID 155840438

IUPAC1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CCCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-13-17-15(9-22-13)8-18-5-3-4-16(10-18)11-19(14(2)20)6-7-21-12-16;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyYJYODGLZRNGHJX-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.55
Rot. Bonds2

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

1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155840438) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155840438
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CCCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-13-17-15(9-22-13)8-18-5-3-4-16(10-18)11-19(14(2)20)6-7-21-12-16;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyYJYODGLZRNGHJX-UHFFFAOYSA-N
XLogP2.55
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155840438) is 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCOCC2(CCCN(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YJYODGLZRNGHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.C2HF3O2/c1-13-17-15(9-22-13)8-18-5-3-4-16(10-18)11-19(14(2)20)6-7-21-12-16;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.48 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).