1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone

C20H26N2O2S — CID 97485993

IUPAC1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
SMILESCN(C)C[C@@H]1CCC[C@]2(CCN(C(=O)c3cc4ccccc4s3)C2)O1
InChIInChI=1S/C20H26N2O2S/c1-21(2)13-16-7-5-9-20(24-16)10-11-22(14-20)19(23)18-12-15-6-3-4-8-17(15)25-18/h3-4,6,8,12,16H,5,7,9-11,13-14H2,1-2H3/t16-,20+/m0/s1
InChIKeyCYCWDMUYFMZMNG-OXJNMPFZSA-N
MW358.51 g/mol
LogP3.62
Rot. Bonds3

About 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone

1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone (PubChem CID 97485993) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
PubChem CID97485993
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
SMILESCN(C)C[C@@H]1CCC[C@]2(CCN(C(=O)c3cc4ccccc4s3)C2)O1
InChIInChI=1S/C20H26N2O2S/c1-21(2)13-16-7-5-9-20(24-16)10-11-22(14-20)19(23)18-12-15-6-3-4-8-17(15)25-18/h3-4,6,8,12,16H,5,7,9-11,13-14H2,1-2H3/t16-,20+/m0/s1
InChIKeyCYCWDMUYFMZMNG-OXJNMPFZSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(3-methylthiophen-2-yl)methanone
CID 97483949
1-benzothiophen-2-yl-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 69201847
[(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 124801594
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
CID 131643536
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
2-[[(2R)-4-(1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129343303
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 114683536
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone
CID 119105549

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone (CID 97485993) is 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone is CN(C)C[C@@H]1CCC[C@]2(CCN(C(=O)c3cc4ccccc4s3)C2)O1.
What is the InChIKey of 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The InChIKey is CYCWDMUYFMZMNG-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-21(2)13-16-7-5-9-20(24-16)10-11-22(14-20)19(23)18-12-15-6-3-4-8-17(15)25-18/h3-4,6,8,12,16H,5,7,9-11,13-14H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone has a molecular weight of 358.51 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 97485993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).