2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one

C11H22N2OS — CID 61419316

IUPAC2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCCSCC1
InChIInChI=1S/C11H22N2OS/c1-3-9(2)10(12)11(14)13-5-4-7-15-8-6-13/h9-10H,3-8,12H2,1-2H3
InChIKeyHJDKPOUIPOVINZ-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.33
Rot. Bonds3

About 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one

2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one (PubChem CID 61419316) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
PubChem CID61419316
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCCSCC1
InChIInChI=1S/C11H22N2OS/c1-3-9(2)10(12)11(14)13-5-4-7-15-8-6-13/h9-10H,3-8,12H2,1-2H3
InChIKeyHJDKPOUIPOVINZ-UHFFFAOYSA-N
XLogP1.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

(2S)-2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419045
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119738906
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
CID 119399357
2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210684
(2R)-2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 28787387
2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
CID 120986257
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155
5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 104684861
2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-3-methylpentan-1-one
CID 62931087
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one?
The IUPAC name of 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one (CID 61419316) is 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one is CCC(C)C(N)C(=O)N1CCCSCC1.
What is the InChIKey of 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one?
The InChIKey is HJDKPOUIPOVINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-3-9(2)10(12)11(14)13-5-4-7-15-8-6-13/h9-10H,3-8,12H2,1-2H3.
What are the key properties of 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one?
2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one has a molecular weight of 230.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one is sourced from PubChem (CID 61419316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).