2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid

C18H26F3N3O4S — CID 171673297

IUPAC2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-21-13-15(20)19-9-4-16(5-10-19)2-7-18(8-3-16)12-14-17-6-11-22-14;3-2(4,5)1(6)7/h6,11H,2-5,7-10,12-13H2,1H3;(H,6,7)
InChIKeyCHFVGUQWOITYSL-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.63
Rot. Bonds4

About 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171673297) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID171673297
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-21-13-15(20)19-9-4-16(5-10-19)2-7-18(8-3-16)12-14-17-6-11-22-14;3-2(4,5)1(6)7/h6,11H,2-5,7-10,12-13H2,1H3;(H,6,7)
InChIKeyCHFVGUQWOITYSL-UHFFFAOYSA-N
XLogP2.63
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171673297) is 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CHFVGUQWOITYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.C2HF3O2/c1-21-13-15(20)19-9-4-16(5-10-19)2-7-18(8-3-16)12-14-17-6-11-22-14;3-2(4,5)1(6)7/h6,11H,2-5,7-10,12-13H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).