(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone

C12H16N2O2S — CID 110196117

IUPAC(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone
SMILESCN1CC2CN(C(=O)c3ccsc3)CC(C1)O2
InChIInChI=1S/C12H16N2O2S/c1-13-4-10-6-14(7-11(5-13)16-10)12(15)9-2-3-17-8-9/h2-3,8,10-11H,4-7H2,1H3
InChIKeyDTQBAGDEBUINKY-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.90
Rot. Bonds1

About (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone

(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone (PubChem CID 110196117) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone
PubChem CID110196117
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone
SMILESCN1CC2CN(C(=O)c3ccsc3)CC(C1)O2
InChIInChI=1S/C12H16N2O2S/c1-13-4-10-6-14(7-11(5-13)16-10)12(15)9-2-3-17-8-9/h2-3,8,10-11H,4-7H2,1H3
InChIKeyDTQBAGDEBUINKY-UHFFFAOYSA-N
XLogP0.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone with MolForge

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Related Compounds

[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 70732293
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
(3-cyclohexylsulfonylazetidin-1-yl)-thiophen-3-ylmethanone
CID 71809289
[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97453114
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 175652473
[(2R)-2-(fluoromethyl)morpholin-4-yl]-thiophen-3-ylmethanone
CID 129348850
1-[1-(thiophene-3-carbonyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153785
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 71784488
(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124803374
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone
CID 97360339
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 72902697

Frequently Asked Questions

What is the IUPAC name of (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone?
The IUPAC name of (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone (CID 110196117) is (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone is CN1CC2CN(C(=O)c3ccsc3)CC(C1)O2.
What is the InChIKey of (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone?
The InChIKey is DTQBAGDEBUINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13-4-10-6-14(7-11(5-13)16-10)12(15)9-2-3-17-8-9/h2-3,8,10-11H,4-7H2,1H3.
What are the key properties of (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone?
(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone has a molecular weight of 252.34 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 110196117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).