1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one

C13H22N2O2S — CID 71991424

IUPAC1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one
SMILESCCC(C(=O)N1CCCSCC1)N1CCCC1=O
InChIInChI=1S/C13H22N2O2S/c1-2-11(15-7-3-5-12(15)16)13(17)14-6-4-9-18-10-8-14/h11H,2-10H2,1H3
InChIKeyOESJARLUJHIECD-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.35
Rot. Bonds3

About 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one

1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one (PubChem CID 71991424) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one
PubChem CID71991424
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one
SMILESCCC(C(=O)N1CCCSCC1)N1CCCC1=O
InChIInChI=1S/C13H22N2O2S/c1-2-11(15-7-3-5-12(15)16)13(17)14-6-4-9-18-10-8-14/h11H,2-10H2,1H3
InChIKeyOESJARLUJHIECD-UHFFFAOYSA-N
XLogP1.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one (CID 71991424) is 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one is CCC(C(=O)N1CCCSCC1)N1CCCC1=O.
What is the InChIKey of 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one?
The InChIKey is OESJARLUJHIECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-11(15-7-3-5-12(15)16)13(17)14-6-4-9-18-10-8-14/h11H,2-10H2,1H3.
What are the key properties of 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one?
1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one has a molecular weight of 270.40 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 71991424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).