3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C15H28N2O4S — CID 131929706

IUPAC3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCOC(CN2CCCCC2)C1
InChIInChI=1S/C15H28N2O4S/c1-22(19,20)11-6-15(18)17-9-5-10-21-14(13-17)12-16-7-3-2-4-8-16/h14H,2-13H2,1H3
InChIKeyBIMFDJSPKGTKJG-UHFFFAOYSA-N
MW332.47 g/mol
LogP0.52
Rot. Bonds5

About 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 131929706) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID131929706
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCOC(CN2CCCCC2)C1
InChIInChI=1S/C15H28N2O4S/c1-22(19,20)11-6-15(18)17-9-5-10-21-14(13-17)12-16-7-3-2-4-8-16/h14H,2-13H2,1H3
InChIKeyBIMFDJSPKGTKJG-UHFFFAOYSA-N
XLogP0.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
CID 125435259
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99948365
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99973661
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 99995760
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one
CID 155877701
1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
CID 156603588
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131687281

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 131929706) is 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is CS(=O)(=O)CCC(=O)N1CCCOC(CN2CCCCC2)C1.
What is the InChIKey of 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is BIMFDJSPKGTKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-22(19,20)11-6-15(18)17-9-5-10-21-14(13-17)12-16-7-3-2-4-8-16/h14H,2-13H2,1H3.
What are the key properties of 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 332.47 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 131929706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).