1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone

C20H24N2O2S — CID 164630968

IUPAC1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
SMILESCN(Cc1ccccc1)[C@@H]1COC2(C1)CN(C(=O)Cc1cccs1)C2
InChIInChI=1S/C20H24N2O2S/c1-21(12-16-6-3-2-4-7-16)17-11-20(24-13-17)14-22(15-20)19(23)10-18-8-5-9-25-18/h2-9,17H,10-15H2,1H3/t17-/m0/s1
InChIKeyINDCSGYPYJBAJZ-KRWDZBQOSA-N
MW356.49 g/mol
LogP2.79
Rot. Bonds5

About 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone

1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone (PubChem CID 164630968) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
PubChem CID164630968
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
SMILESCN(Cc1ccccc1)[C@@H]1COC2(C1)CN(C(=O)Cc1cccs1)C2
InChIInChI=1S/C20H24N2O2S/c1-21(12-16-6-3-2-4-7-16)17-11-20(24-13-17)14-22(15-20)19(23)10-18-8-5-9-25-18/h2-9,17H,10-15H2,1H3/t17-/m0/s1
InChIKeyINDCSGYPYJBAJZ-KRWDZBQOSA-N
XLogP2.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone (CID 164630968) is 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone is CN(Cc1ccccc1)[C@@H]1COC2(C1)CN(C(=O)Cc1cccs1)C2.
What is the InChIKey of 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone?
The InChIKey is INDCSGYPYJBAJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-21(12-16-6-3-2-4-7-16)17-11-20(24-13-17)14-22(15-20)19(23)10-18-8-5-9-25-18/h2-9,17H,10-15H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone?
1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone has a molecular weight of 356.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 164630968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).