1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one

C14H26N2O3S — CID 103884985

IUPAC1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCCS(=O)(=O)CC1)C1CCCNC1
InChIInChI=1S/C14H26N2O3S/c1-14(2,12-5-3-6-15-11-12)13(17)16-7-4-9-20(18,19)10-8-16/h12,15H,3-11H2,1-2H3
InChIKeyAMCPLSVRJVSOHE-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.66
Rot. Bonds2

About 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one

1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one (PubChem CID 103884985) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
PubChem CID103884985
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCCS(=O)(=O)CC1)C1CCCNC1
InChIInChI=1S/C14H26N2O3S/c1-14(2,12-5-3-6-15-11-12)13(17)16-7-4-9-20(18,19)10-8-16/h12,15H,3-11H2,1-2H3
InChIKeyAMCPLSVRJVSOHE-UHFFFAOYSA-N
XLogP0.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-piperazin-1-yl-2-piperidin-3-ylpropan-1-one
CID 83031141
1-(3-hydroxy-3-methylazetidin-1-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 107219375
1-(2,6-dimethylthiomorpholin-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 83032479
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
CID 112625086
2-methyl-1-(2-methylthiomorpholin-4-yl)-2-piperidin-3-ylpropan-1-one
CID 113345683
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
CID 114797524
3-[1-(2-methyl-2-piperidin-3-ylpropanoyl)pyrrolidin-3-yl]propanoic acid
CID 83199346
3-ethyl-1-(2-methyl-2-piperidin-3-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 83198886
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
CID 102726190
2-[4-(2-methyl-2-piperidin-3-ylpropanoyl)morpholin-2-yl]acetic acid
CID 83200057
3-methyl-1-(2-methyl-2-piperidin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 102780306
1-(2,5-dimethylmorpholin-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 83199879

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one (CID 103884985) is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one is CC(C)(C(=O)N1CCCS(=O)(=O)CC1)C1CCCNC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one?
The InChIKey is AMCPLSVRJVSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-14(2,12-5-3-6-15-11-12)13(17)16-7-4-9-20(18,19)10-8-16/h12,15H,3-11H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one?
1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one has a molecular weight of 302.44 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-2-piperidin-3-ylpropan-1-one is sourced from PubChem (CID 103884985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).