3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid

C19H27F3N2O5S — CID 118743372

IUPAC3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-21-8-4-16(20)19-7-9-22-14-17(13-19)5-6-18(12-17)11-15-3-2-10-23-15;3-2(4,5)1(6)7/h2-3,10H,4-9,11-14H2,1H3;(H,6,7)
InChIKeyOSFZGFIMRILNAN-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.47
Rot. Bonds5

About 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid

3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118743372) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118743372
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-21-8-4-16(20)19-7-9-22-14-17(13-19)5-6-18(12-17)11-15-3-2-10-23-15;3-2(4,5)1(6)7/h2-3,10H,4-9,11-14H2,1H3;(H,6,7)
InChIKeyOSFZGFIMRILNAN-UHFFFAOYSA-N
XLogP2.47
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 118743372) is 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OSFZGFIMRILNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-21-8-4-16(20)19-7-9-22-14-17(13-19)5-6-18(12-17)11-15-3-2-10-23-15;3-2(4,5)1(6)7/h2-3,10H,4-9,11-14H2,1H3;(H,6,7).
What are the key properties of 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).