6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one

C15H28N2OS — CID 22985179

IUPAC6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one
SMILESCNC1CCC(C)(C)CN(CC2CCCSC2)C1=O
InChIInChI=1S/C15H28N2OS/c1-15(2)7-6-13(16-3)14(18)17(11-15)9-12-5-4-8-19-10-12/h12-13,16H,4-11H2,1-3H3
InChIKeyMLMAJLYLLXJBEK-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.37
Rot. Bonds3

About 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one

6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one (PubChem CID 22985179) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one
PubChem CID22985179
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one
SMILESCNC1CCC(C)(C)CN(CC2CCCSC2)C1=O
InChIInChI=1S/C15H28N2OS/c1-15(2)7-6-13(16-3)14(18)17(11-15)9-12-5-4-8-19-10-12/h12-13,16H,4-11H2,1-3H3
InChIKeyMLMAJLYLLXJBEK-UHFFFAOYSA-N
XLogP2.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
CID 91071377
1-[(1-ethylpiperidin-3-yl)methyl]-6,6-dimethyl-3-(methylamino)azepan-2-one
CID 20798915
6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one
CID 22984769
methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate
CID 22985327
6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one
CID 22985266
1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 22984848
6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one
CID 20590079
1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one
CID 22984797
4-(cyclopentylmethyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985037
4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22985036
3-(methylamino)-1-(thiolan-2-ylmethyl)pyrrolidin-2-one
CID 80585255
1-[(1,1-dioxothiolan-2-yl)methyl]-6-methyl-3-(methylamino)azepan-2-one;1-[(1,1-dioxothiolan-3-yl)methyl]-6-methyl-3-(methylamino)azepan-2-one;6-methyl-3-(methylamino)-1-(thian-2-ylmethyl)azepan-2-one;6-methyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one;6-methyl-3-(methylamino)-1-(thian-4-ylmethyl)azepan-2-one
CID 159524813

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one?
The IUPAC name of 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one (CID 22985179) is 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one.
What is the SMILES notation for 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one?
The canonical SMILES for 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one is CNC1CCC(C)(C)CN(CC2CCCSC2)C1=O.
What is the InChIKey of 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one?
The InChIKey is MLMAJLYLLXJBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-15(2)7-6-13(16-3)14(18)17(11-15)9-12-5-4-8-19-10-12/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one?
6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one has a molecular weight of 284.47 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one is sourced from PubChem (CID 22985179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).