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

C18H25F3N2O5S — CID 118743376

IUPAC2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-20-10-15(19)18-6-7-21-13-16(12-18)4-5-17(11-16)9-14-3-2-8-22-14;3-2(4,5)1(6)7/h2-3,8H,4-7,9-13H2,1H3;(H,6,7)
InChIKeySQQKUXKWRPMEMI-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.08
Rot. Bonds4

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

2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743376) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743376
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC Name2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-20-10-15(19)18-6-7-21-13-16(12-18)4-5-17(11-16)9-14-3-2-8-22-14;3-2(4,5)1(6)7/h2-3,8H,4-7,9-13H2,1H3;(H,6,7)
InChIKeySQQKUXKWRPMEMI-UHFFFAOYSA-N
XLogP2.08
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743376) is 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SQQKUXKWRPMEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-20-10-15(19)18-6-7-21-13-16(12-18)4-5-17(11-16)9-14-3-2-8-22-14;3-2(4,5)1(6)7/h2-3,8H,4-7,9-13H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).