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

C14H22N4O3S2 — CID 126899995

IUPAC4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESCc1nsc(N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)n1
InChIInChI=1S/C14H22N4O3S2/c1-10-15-14(22-16-10)17-5-3-12(4-6-17)18-8-11(7-13(18)19)9-23(2,20)21/h11-12H,3-9H2,1-2H3
InChIKeyGMZSILVIZAAKJS-UHFFFAOYSA-N
MW358.49 g/mol
LogP0.71
Rot. Bonds4

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

4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 126899995) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID126899995
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESCc1nsc(N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)n1
InChIInChI=1S/C14H22N4O3S2/c1-10-15-14(22-16-10)17-5-3-12(4-6-17)18-8-11(7-13(18)19)9-23(2,20)21/h11-12H,3-9H2,1-2H3
InChIKeyGMZSILVIZAAKJS-UHFFFAOYSA-N
XLogP0.71
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one (CID 126899995) is 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one is Cc1nsc(N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)n1.
What is the InChIKey of 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is GMZSILVIZAAKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c1-10-15-14(22-16-10)17-5-3-12(4-6-17)18-8-11(7-13(18)19)9-23(2,20)21/h11-12H,3-9H2,1-2H3.
What are the key properties of 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one?
4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 358.49 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 126899995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).