1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one

C18H26N2O5S — CID 126899960

IUPAC1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCc1cc(C(=O)N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)c(C)o1
InChIInChI=1S/C18H26N2O5S/c1-12-8-16(13(2)25-12)18(22)19-6-4-15(5-7-19)20-10-14(9-17(20)21)11-26(3,23)24/h8,14-15H,4-7,9-11H2,1-3H3
InChIKeyXNWPEAJFCBYKHS-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.39
Rot. Bonds4

About 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one

1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one (PubChem CID 126899960) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
PubChem CID126899960
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCc1cc(C(=O)N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)c(C)o1
InChIInChI=1S/C18H26N2O5S/c1-12-8-16(13(2)25-12)18(22)19-6-4-15(5-7-19)20-10-14(9-17(20)21)11-26(3,23)24/h8,14-15H,4-7,9-11H2,1-3H3
InChIKeyXNWPEAJFCBYKHS-UHFFFAOYSA-N
XLogP1.39
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 23763355
4-(fluoromethyl)-1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
CID 126899718
methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate
CID 71809163
[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134026633
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
[4-(azetidin-3-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 66201170
1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3703063
3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 4982859
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 120815344
1-[1-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126948156
(2,5-dimethylfuran-3-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259463
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 136513320

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one (CID 126899960) is 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one is Cc1cc(C(=O)N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)c(C)o1.
What is the InChIKey of 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The InChIKey is XNWPEAJFCBYKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12-8-16(13(2)25-12)18(22)19-6-4-15(5-7-19)20-10-14(9-17(20)21)11-26(3,23)24/h8,14-15H,4-7,9-11H2,1-3H3.
What are the key properties of 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one has a molecular weight of 382.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 126899960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).