2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone

C17H24N2O3S — CID 97370699

IUPAC2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCOCC(=O)N1CCC2(CC1)CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C17H24N2O3S/c1-22-13-15(20)18-8-4-17(5-9-18)6-10-19(11-7-17)16(21)14-3-2-12-23-14/h2-3,12H,4-11,13H2,1H3
InChIKeyULHXGHPTGFXIBI-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.24
Rot. Bonds3

About 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone

2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 97370699) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID97370699
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCOCC(=O)N1CCC2(CC1)CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C17H24N2O3S/c1-22-13-15(20)18-8-4-17(5-9-18)6-10-19(11-7-17)16(21)14-3-2-12-23-14/h2-3,12H,4-11,13H2,1H3
InChIKeyULHXGHPTGFXIBI-UHFFFAOYSA-N
XLogP2.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
furan-3-yl-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97370696
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 108535595
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60776287
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3235224
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 65466438
[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone
CID 97370689
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 97370699) is 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone is COCC(=O)N1CCC2(CC1)CCN(C(=O)c1cccs1)CC2.
What is the InChIKey of 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is ULHXGHPTGFXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-22-13-15(20)18-8-4-17(5-9-18)6-10-19(11-7-17)16(21)14-3-2-12-23-14/h2-3,12H,4-11,13H2,1H3.
What are the key properties of 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone?
2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 336.46 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 97370699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).