1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone

C15H26N2O3S — CID 128989621

IUPAC1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(O)(C(=O)N2CCSC(C)(C)CC2)C1
InChIInChI=1S/C15H26N2O3S/c1-12(18)17-7-4-5-15(20,11-17)13(19)16-8-6-14(2,3)21-10-9-16/h20H,4-11H2,1-3H3
InChIKeyGLSRSHQBEKUYJH-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.10
Rot. Bonds1

About 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone

1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 128989621) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone
PubChem CID128989621
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(O)(C(=O)N2CCSC(C)(C)CC2)C1
InChIInChI=1S/C15H26N2O3S/c1-12(18)17-7-4-5-15(20,11-17)13(19)16-8-6-14(2,3)21-10-9-16/h20H,4-11H2,1-3H3
InChIKeyGLSRSHQBEKUYJH-UHFFFAOYSA-N
XLogP1.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-hydroxy-3-(1-thia-4-azaspiro[5.5]undecane-4-carbonyl)piperidin-1-yl]ethanone
CID 129491734
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
1-[3-(4-benzylpiperazine-1-carbonyl)-3-hydroxypiperidin-1-yl]ethanone
CID 128985646
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone
CID 107454654
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-acetyl-3-hydroxypyrrolidine-3-carboxylic acid
CID 82411727
1-(6-azaspiro[3.5]nonan-6-yl)ethanone
CID 131019092
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
1-(2-azaspiro[5.5]undecan-2-yl)ethanone
CID 18685206
3-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidine-3-carboxamide
CID 136541656
1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 129486667

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone (CID 128989621) is 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCCC(O)(C(=O)N2CCSC(C)(C)CC2)C1.
What is the InChIKey of 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone?
The InChIKey is GLSRSHQBEKUYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-12(18)17-7-4-5-15(20,11-17)13(19)16-8-6-14(2,3)21-10-9-16/h20H,4-11H2,1-3H3.
What are the key properties of 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone?
1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 314.45 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 128989621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).