3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one

C15H28N2O2S — CID 166265324

IUPAC3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(CCN2CCS(=O)C(C)(C)CC2)C(=O)N1
InChIInChI=1S/C15H28N2O2S/c1-14(2)11-12(13(18)16-14)5-7-17-8-6-15(3,4)20(19)10-9-17/h12H,5-11H2,1-4H3,(H,16,18)
InChIKeyTWINDKIWPGDRKG-UHFFFAOYSA-N
MW300.47 g/mol
LogP1.52
Rot. Bonds3

About 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one

3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one (PubChem CID 166265324) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one
PubChem CID166265324
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(CCN2CCS(=O)C(C)(C)CC2)C(=O)N1
InChIInChI=1S/C15H28N2O2S/c1-14(2)11-12(13(18)16-14)5-7-17-8-6-15(3,4)20(19)10-9-17/h12H,5-11H2,1-4H3,(H,16,18)
InChIKeyTWINDKIWPGDRKG-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one?
The IUPAC name of 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one (CID 166265324) is 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one is CC1(C)CC(CCN2CCS(=O)C(C)(C)CC2)C(=O)N1.
What is the InChIKey of 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one?
The InChIKey is TWINDKIWPGDRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-14(2)11-12(13(18)16-14)5-7-17-8-6-15(3,4)20(19)10-9-17/h12H,5-11H2,1-4H3,(H,16,18).
What are the key properties of 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one?
3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one has a molecular weight of 300.47 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)ethyl]-5,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 166265324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).