1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone

C16H24N2O3S2 — CID 91910269

IUPAC1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3cccs3)C2)CC1
InChIInChI=1S/C16H24N2O3S2/c1-23(20,21)18-8-5-13(6-9-18)14-4-7-17(12-14)16(19)11-15-3-2-10-22-15/h2-3,10,13-14H,4-9,11-12H2,1H3
InChIKeyXXNCXLIWEDBQRM-UHFFFAOYSA-N
MW356.51 g/mol
LogP1.81
Rot. Bonds4

About 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 91910269) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID91910269
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC Name1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3cccs3)C2)CC1
InChIInChI=1S/C16H24N2O3S2/c1-23(20,21)18-8-5-13(6-9-18)14-4-7-17(12-14)16(19)11-15-3-2-10-22-15/h2-3,10,13-14H,4-9,11-12H2,1H3
InChIKeyXXNCXLIWEDBQRM-UHFFFAOYSA-N
XLogP1.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 91910269) is 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is CS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3cccs3)C2)CC1.
What is the InChIKey of 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is XXNCXLIWEDBQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-23(20,21)18-8-5-13(6-9-18)14-4-7-17(12-14)16(19)11-15-3-2-10-22-15/h2-3,10,13-14H,4-9,11-12H2,1H3.
What are the key properties of 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 356.51 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 91910269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).