(3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one

C17H25N3O5S — CID 91911570

IUPAC(3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one
SMILESCOCCO[C@H]1C(=O)N(C2CCN(S(C)(=O)=O)CC2)[C@H]1c1ccncc1
InChIInChI=1S/C17H25N3O5S/c1-24-11-12-25-16-15(13-3-7-18-8-4-13)20(17(16)21)14-5-9-19(10-6-14)26(2,22)23/h3-4,7-8,14-16H,5-6,9-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyZDCQGEIDYQZWHT-JKSUJKDBSA-N
MW383.47 g/mol
LogP0.42
Rot. Bonds7

About (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one

(3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one (PubChem CID 91911570) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one
PubChem CID91911570
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name(3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one
SMILESCOCCO[C@H]1C(=O)N(C2CCN(S(C)(=O)=O)CC2)[C@H]1c1ccncc1
InChIInChI=1S/C17H25N3O5S/c1-24-11-12-25-16-15(13-3-7-18-8-4-13)20(17(16)21)14-5-9-19(10-6-14)26(2,22)23/h3-4,7-8,14-16H,5-6,9-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyZDCQGEIDYQZWHT-JKSUJKDBSA-N
XLogP0.42
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one
CID 171142284
1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(2-methoxyethoxy)-4-pyridin-4-ylazetidin-2-one
CID 171142280
(3R,4S)-3-methoxy-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one
CID 91911520
(3R,4S)-3-methoxy-1-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one
CID 91911528
4-[3-methoxy-1-(1-propylsulfonylpiperidin-4-yl)azetidin-2-yl]pyridine
CID 171142333
1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
CID 110706203
6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082631
(3S)-8-methylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474987
(3aR,6aR)-5-(2-methoxyethyl)-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401738
8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 133137089
(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 153011471
1-(2,6-dichlorophenyl)sulfonyl-N,N-bis(2-methoxyethyl)piperidine-4-carboxamide
CID 55348756

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one?
The IUPAC name of (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one (CID 91911570) is (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one is COCCO[C@H]1C(=O)N(C2CCN(S(C)(=O)=O)CC2)[C@H]1c1ccncc1.
What is the InChIKey of (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one?
The InChIKey is ZDCQGEIDYQZWHT-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-24-11-12-25-16-15(13-3-7-18-8-4-13)20(17(16)21)14-5-9-19(10-6-14)26(2,22)23/h3-4,7-8,14-16H,5-6,9-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one?
(3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one has a molecular weight of 383.47 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-methoxyethoxy)-1-(1-methylsulfonylpiperidin-4-yl)-4-pyridin-4-ylazetidin-2-one is sourced from PubChem (CID 91911570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).