3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one

C11H17N3OS — CID 20589830

IUPAC3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2nccs2)C1=O
InChIInChI=1S/C11H17N3OS/c1-12-9-4-2-3-6-14(11(9)15)8-10-13-5-7-16-10/h5,7,9,12H,2-4,6,8H2,1H3
InChIKeyIAAWHYALEWWGBF-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.24
Rot. Bonds3

About 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one

3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one (PubChem CID 20589830) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
PubChem CID20589830
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2nccs2)C1=O
InChIInChI=1S/C11H17N3OS/c1-12-9-4-2-3-6-14(11(9)15)8-10-13-5-7-16-10/h5,7,9,12H,2-4,6,8H2,1H3
InChIKeyIAAWHYALEWWGBF-UHFFFAOYSA-N
XLogP1.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one (CID 20589830) is 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one is CNC1CCCCN(Cc2nccs2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The InChIKey is IAAWHYALEWWGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-12-9-4-2-3-6-14(11(9)15)8-10-13-5-7-16-10/h5,7,9,12H,2-4,6,8H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one has a molecular weight of 239.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).