1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone

C22H28N2O2S — CID 97487838

IUPAC1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone
SMILESCN(Cc1ccccc1)[C@@H]1COC2(CCN(C(=O)Cc3ccsc3)CC2)C1
InChIInChI=1S/C22H28N2O2S/c1-23(15-18-5-3-2-4-6-18)20-14-22(26-16-20)8-10-24(11-9-22)21(25)13-19-7-12-27-17-19/h2-7,12,17,20H,8-11,13-16H2,1H3/t20-/m0/s1
InChIKeyAPLSRFZLSGFFNH-FQEVSTJZSA-N
MW384.55 g/mol
LogP3.57
Rot. Bonds5

About 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone

1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone (PubChem CID 97487838) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone
PubChem CID97487838
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone
SMILESCN(Cc1ccccc1)[C@@H]1COC2(CCN(C(=O)Cc3ccsc3)CC2)C1
InChIInChI=1S/C22H28N2O2S/c1-23(15-18-5-3-2-4-6-18)20-14-22(26-16-20)8-10-24(11-9-22)21(25)13-19-7-12-27-17-19/h2-7,12,17,20H,8-11,13-16H2,1H3/t20-/m0/s1
InChIKeyAPLSRFZLSGFFNH-FQEVSTJZSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

N-cyclopropyl-N-[9-(2-thiophen-3-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 91919875
[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-cyclobutylmethanone
CID 97487855
[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[3-(dimethylamino)phenyl]methanone
CID 97487821
1-[(3R)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone
CID 97419217
methyl (2S)-6-(2-thiophen-3-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 129470889
methyl 6-(2-thiophen-3-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 121021108
[3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 134074886
N-(furan-2-ylmethyl)-N-methyl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131655737
(3R)-N-(furan-2-ylmethyl)-N-methyl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371364
2-(dimethylamino)-1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131158
[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 164638881
(3S)-N-benzyl-8-[(5-ethylfuran-2-yl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97487801

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone (CID 97487838) is 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone is CN(Cc1ccccc1)[C@@H]1COC2(CCN(C(=O)Cc3ccsc3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone?
The InChIKey is APLSRFZLSGFFNH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-23(15-18-5-3-2-4-6-18)20-14-22(26-16-20)8-10-24(11-9-22)21(25)13-19-7-12-27-17-19/h2-7,12,17,20H,8-11,13-16H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone?
1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone has a molecular weight of 384.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97487838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).