1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one

C19H26N2O2S — CID 56864703

IUPAC1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESCSc1ccc(C(=O)C2CCCN(CCN3CCCC3=O)C2)cc1
InChIInChI=1S/C19H26N2O2S/c1-24-17-8-6-15(7-9-17)19(23)16-4-2-10-20(14-16)12-13-21-11-3-5-18(21)22/h6-9,16H,2-5,10-14H2,1H3
InChIKeyDMUGSSQFHRWKMF-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one

1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 56864703) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID56864703
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESCSc1ccc(C(=O)C2CCCN(CCN3CCCC3=O)C2)cc1
InChIInChI=1S/C19H26N2O2S/c1-24-17-8-6-15(7-9-17)19(23)16-4-2-10-20(14-16)12-13-21-11-3-5-18(21)22/h6-9,16H,2-5,10-14H2,1H3
InChIKeyDMUGSSQFHRWKMF-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one (CID 56864703) is 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one is CSc1ccc(C(=O)C2CCCN(CCN3CCCC3=O)C2)cc1.
What is the InChIKey of 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is DMUGSSQFHRWKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-24-17-8-6-15(7-9-17)19(23)16-4-2-10-20(14-16)12-13-21-11-3-5-18(21)22/h6-9,16H,2-5,10-14H2,1H3.
What are the key properties of 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one?
1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 346.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 56864703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).