5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one

C13H21N3OS — CID 20590022

IUPAC5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)(C)CCN(Cc2nccs2)C1=O
InChIInChI=1S/C13H21N3OS/c1-13(2)4-6-16(9-11-15-5-7-18-11)12(17)10(8-13)14-3/h5,7,10,14H,4,6,8-9H2,1-3H3
InChIKeyKULKQPDXPNSFEH-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.88
Rot. Bonds3

About 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one

5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one (PubChem CID 20590022) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
PubChem CID20590022
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CC(C)(C)CCN(Cc2nccs2)C1=O
InChIInChI=1S/C13H21N3OS/c1-13(2)4-6-16(9-11-15-5-7-18-11)12(17)10(8-13)14-3/h5,7,10,14H,4,6,8-9H2,1-3H3
InChIKeyKULKQPDXPNSFEH-UHFFFAOYSA-N
XLogP1.88
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one (CID 20590022) is 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one is CNC1CC(C)(C)CCN(Cc2nccs2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The InChIKey is KULKQPDXPNSFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(2)4-6-16(9-11-15-5-7-18-11)12(17)10(8-13)14-3/h5,7,10,14H,4,6,8-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one has a molecular weight of 267.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20590022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).