5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one

C11H22N2OS — CID 104684861

IUPAC5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
SMILESCC(CCCN)C(=O)N1CCCSCC1
InChIInChI=1S/C11H22N2OS/c1-10(4-2-5-12)11(14)13-6-3-8-15-9-7-13/h10H,2-9,12H2,1H3
InChIKeyWLIDSHSPXUXLSG-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.33
Rot. Bonds4

About 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one

5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one (PubChem CID 104684861) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one.

Molecular Properties

Compound Name5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
PubChem CID104684861
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
SMILESCC(CCCN)C(=O)N1CCCSCC1
InChIInChI=1S/C11H22N2OS/c1-10(4-2-5-12)11(14)13-6-3-8-15-9-7-13/h10H,2-9,12H2,1H3
InChIKeyWLIDSHSPXUXLSG-UHFFFAOYSA-N
XLogP1.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentan-1-one
CID 104683713
5-amino-2-methyl-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 104683408
4-(5-amino-2-methylpentanoyl)piperazine-1-sulfonamide
CID 113440928
2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419316
(2S)-2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419045
5-amino-1-(4,4-diethylpiperidin-1-yl)-2-methylpentan-1-one
CID 113441000
2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 114898320
6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
CID 61419264
5-amino-1-(4-tert-butylpiperidin-1-yl)-2-methylpentan-1-one
CID 113440980
5-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methylpentan-1-one
CID 104684531
5-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 104683725
2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
CID 120986257

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one?
The IUPAC name of 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one (CID 104684861) is 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one.
What is the SMILES notation for 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one?
The canonical SMILES for 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one is CC(CCCN)C(=O)N1CCCSCC1.
What is the InChIKey of 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one?
The InChIKey is WLIDSHSPXUXLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-10(4-2-5-12)11(14)13-6-3-8-15-9-7-13/h10H,2-9,12H2,1H3.
What are the key properties of 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one?
5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one has a molecular weight of 230.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one is sourced from PubChem (CID 104684861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).