1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one

C18H22N4O3S2 — CID 91925982

IUPAC1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(S(=O)(=O)c3cccs3)CC2)CCN1Cc1cccnc1
InChIInChI=1S/C18H22N4O3S2/c23-18-16(5-7-21(18)14-15-3-1-6-19-13-15)20-8-10-22(11-9-20)27(24,25)17-4-2-12-26-17/h1-4,6,12-13,16H,5,7-11,14H2
InChIKeyUCSURARCYIISBA-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.25
Rot. Bonds5

About 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one

1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one (PubChem CID 91925982) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
PubChem CID91925982
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(S(=O)(=O)c3cccs3)CC2)CCN1Cc1cccnc1
InChIInChI=1S/C18H22N4O3S2/c23-18-16(5-7-21(18)14-15-3-1-6-19-13-15)20-8-10-22(11-9-20)27(24,25)17-4-2-12-26-17/h1-4,6,12-13,16H,5,7-11,14H2
InChIKeyUCSURARCYIISBA-UHFFFAOYSA-N
XLogP1.25
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one (CID 91925982) is 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one is O=C1C(N2CCN(S(=O)(=O)c3cccs3)CC2)CCN1Cc1cccnc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The InChIKey is UCSURARCYIISBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c23-18-16(5-7-21(18)14-15-3-1-6-19-13-15)20-8-10-22(11-9-20)27(24,25)17-4-2-12-26-17/h1-4,6,12-13,16H,5,7-11,14H2.
What are the key properties of 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one has a molecular weight of 406.53 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 91925982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).