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

C13H18N2O2S — CID 135089744

IUPAC[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccs1)C2
InChIInChI=1S/C13H18N2O2S/c1-14-5-10-6-15(11(7-14)9-17-8-10)13(16)12-3-2-4-18-12/h2-4,10-11H,5-9H2,1H3/t10-,11-/m0/s1
InChIKeyXOUJVUUUXNKFQA-QWRGUYRKSA-N
MW266.37 g/mol
LogP1.15
Rot. Bonds1

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

[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone (PubChem CID 135089744) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
PubChem CID135089744
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccs1)C2
InChIInChI=1S/C13H18N2O2S/c1-14-5-10-6-15(11(7-14)9-17-8-10)13(16)12-3-2-4-18-12/h2-4,10-11H,5-9H2,1H3/t10-,11-/m0/s1
InChIKeyXOUJVUUUXNKFQA-QWRGUYRKSA-N
XLogP1.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 135096627
[2-(methylamino)-3-pyridinyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135088216
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135119293
6-methyl-4-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]-1H-quinolin-2-one
CID 135107759
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 135090278
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 135106237
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[(3aS,6aR)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97457824

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone (CID 135089744) is [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone is CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccs1)C2.
What is the InChIKey of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone?
The InChIKey is XOUJVUUUXNKFQA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-14-5-10-6-15(11(7-14)9-17-8-10)13(16)12-3-2-4-18-12/h2-4,10-11H,5-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone?
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone has a molecular weight of 266.37 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 135089744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).