5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one

C11H17N3OS — CID 20590067

IUPAC5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one
SMILESCNC1CC(C)CCN(c2cscn2)C1=O
InChIInChI=1S/C11H17N3OS/c1-8-3-4-14(10-6-16-7-13-10)11(15)9(5-8)12-2/h6-9,12H,3-5H2,1-2H3
InChIKeyPSPYRDAOHPVQPG-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.49
Rot. Bonds2

About 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one

5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one (PubChem CID 20590067) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one.

Molecular Properties

Compound Name5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one
PubChem CID20590067
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one
SMILESCNC1CC(C)CCN(c2cscn2)C1=O
InChIInChI=1S/C11H17N3OS/c1-8-3-4-14(10-6-16-7-13-10)11(15)9(5-8)12-2/h6-9,12H,3-5H2,1-2H3
InChIKeyPSPYRDAOHPVQPG-UHFFFAOYSA-N
XLogP1.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one?
The IUPAC name of 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one (CID 20590067) is 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one.
What is the SMILES notation for 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one?
The canonical SMILES for 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one is CNC1CC(C)CCN(c2cscn2)C1=O.
What is the InChIKey of 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one?
The InChIKey is PSPYRDAOHPVQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-8-3-4-14(10-6-16-7-13-10)11(15)9(5-8)12-2/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one?
5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one has a molecular weight of 239.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one is sourced from PubChem (CID 20590067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).