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

C10H20N2OS — CID 79804944

IUPAC2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one
SMILESCCC(C)(N)C(=O)N1CCCSCC1
InChIInChI=1S/C10H20N2OS/c1-3-10(2,11)9(13)12-5-4-7-14-8-6-12/h3-8,11H2,1-2H3
InChIKeyNYYYWQSOBJJQRT-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.08
Rot. Bonds2

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

2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one (PubChem CID 79804944) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one
PubChem CID79804944
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one
SMILESCCC(C)(N)C(=O)N1CCCSCC1
InChIInChI=1S/C10H20N2OS/c1-3-10(2,11)9(13)12-5-4-7-14-8-6-12/h3-8,11H2,1-2H3
InChIKeyNYYYWQSOBJJQRT-UHFFFAOYSA-N
XLogP1.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 79796512
2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 104936886
2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 103652319
2-amino-1-(3,3-dimethylpiperidin-1-yl)-2-methylbutan-1-one
CID 79811127
1-(1,4-thiazepan-4-yl)butan-1-one
CID 60774029
2-amino-1-(1,4-thiazepan-4-yl)ethanone
CID 61419104
2-amino-2-methyl-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 174794603
2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid
CID 79811102
(2S)-2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419045
2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419316
2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone
CID 60776058
4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate
CID 10601771

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one?
The IUPAC name of 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one (CID 79804944) is 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one.
What is the SMILES notation for 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one?
The canonical SMILES for 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one is CCC(C)(N)C(=O)N1CCCSCC1.
What is the InChIKey of 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one?
The InChIKey is NYYYWQSOBJJQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-3-10(2,11)9(13)12-5-4-7-14-8-6-12/h3-8,11H2,1-2H3.
What are the key properties of 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one?
2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one has a molecular weight of 216.35 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one is sourced from PubChem (CID 79804944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).