3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one

C11H19N3O4S2 — CID 71798089

IUPAC3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
SMILESCS(=O)(=O)N1CCN(C(=O)C2CSCCC(=O)N2)CC1
InChIInChI=1S/C11H19N3O4S2/c1-20(17,18)14-5-3-13(4-6-14)11(16)9-8-19-7-2-10(15)12-9/h9H,2-8H2,1H3,(H,12,15)
InChIKeyLPYIRIZVJTWLOU-UHFFFAOYSA-N
MW321.42 g/mol
LogP-1.29
Rot. Bonds2

About 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one

3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (PubChem CID 71798089) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
PubChem CID71798089
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Name3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
SMILESCS(=O)(=O)N1CCN(C(=O)C2CSCCC(=O)N2)CC1
InChIInChI=1S/C11H19N3O4S2/c1-20(17,18)14-5-3-13(4-6-14)11(16)9-8-19-7-2-10(15)12-9/h9H,2-8H2,1H3,(H,12,15)
InChIKeyLPYIRIZVJTWLOU-UHFFFAOYSA-N
XLogP-1.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one (CID 71798089) is 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is CS(=O)(=O)N1CCN(C(=O)C2CSCCC(=O)N2)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is LPYIRIZVJTWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-20(17,18)14-5-3-13(4-6-14)11(16)9-8-19-7-2-10(15)12-9/h9H,2-8H2,1H3,(H,12,15).
What are the key properties of 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one?
3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one has a molecular weight of 321.42 g/mol, XLogP of -1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazine-1-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 71798089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).