1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone

C14H20N2O2S — CID 135112971

IUPAC1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1ccsc1)C2
InChIInChI=1S/C14H20N2O2S/c1-15-5-12-6-16(7-13(15)9-18-8-12)14(17)4-11-2-3-19-10-11/h2-3,10,12-13H,4-9H2,1H3/t12-,13+/m1/s1
InChIKeyOVSCDLSTTPVERM-OLZOCXBDSA-N
MW280.39 g/mol
LogP1.08
Rot. Bonds2

About 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone

1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone (PubChem CID 135112971) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
PubChem CID135112971
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1ccsc1)C2
InChIInChI=1S/C14H20N2O2S/c1-15-5-12-6-16(7-13(15)9-18-8-12)14(17)4-11-2-3-19-10-11/h2-3,10,12-13H,4-9H2,1H3/t12-,13+/m1/s1
InChIKeyOVSCDLSTTPVERM-OLZOCXBDSA-N
XLogP1.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 155915350
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
1-(3-piperazin-1-ylazetidin-1-yl)-2-thiophen-3-ylethanone
CID 66202821
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135087455
3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 171321497
1-[1-(2-thiophen-3-ylacetyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121154068
(7S)-N,8-dimethyl-2-(2-thiophen-3-ylacetyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 124813778
(7R)-N,8-dimethyl-2-(2-thiophen-3-ylacetyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 124813777
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone (CID 135112971) is 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone is CN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1ccsc1)C2.
What is the InChIKey of 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone?
The InChIKey is OVSCDLSTTPVERM-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-15-5-12-6-16(7-13(15)9-18-8-12)14(17)4-11-2-3-19-10-11/h2-3,10,12-13H,4-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone?
1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone has a molecular weight of 280.39 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 135112971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).