1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one

C16H27N3O5S — CID 131684083

IUPAC1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one
SMILESCN1CCN(C(=O)C2CC3CN(C(=O)CCS(C)(=O)=O)CC2O3)CC1
InChIInChI=1S/C16H27N3O5S/c1-17-4-6-18(7-5-17)16(21)13-9-12-10-19(11-14(13)24-12)15(20)3-8-25(2,22)23/h12-14H,3-11H2,1-2H3
InChIKeyOBNINKPBDZLZJR-UHFFFAOYSA-N
MW373.48 g/mol
LogP-1.19
Rot. Bonds4

About 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one

1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one (PubChem CID 131684083) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one
PubChem CID131684083
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one
SMILESCN1CCN(C(=O)C2CC3CN(C(=O)CCS(C)(=O)=O)CC2O3)CC1
InChIInChI=1S/C16H27N3O5S/c1-17-4-6-18(7-5-17)16(21)13-9-12-10-19(11-14(13)24-12)15(20)3-8-25(2,22)23/h12-14H,3-11H2,1-2H3
InChIKeyOBNINKPBDZLZJR-UHFFFAOYSA-N
XLogP-1.19
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone
CID 155569609
[(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155836739
[(1R,5S,6R)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 124814234
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131889002
[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155565797
[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133140205
1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one
CID 79658884
[(1S,5R,6R)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 133140185
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one
CID 138382170
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211
1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one
CID 131686697

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one (CID 131684083) is 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one is CN1CCN(C(=O)C2CC3CN(C(=O)CCS(C)(=O)=O)CC2O3)CC1.
What is the InChIKey of 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is OBNINKPBDZLZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-17-4-6-18(7-5-17)16(21)13-9-12-10-19(11-14(13)24-12)15(20)3-8-25(2,22)23/h12-14H,3-11H2,1-2H3.
What are the key properties of 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one?
1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 373.48 g/mol, XLogP of -1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 131684083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).