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

C12H19N3OS — CID 20589924

IUPAC4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one
SMILESCNC1C(=O)N(c2cscn2)CCCC1(C)C
InChIInChI=1S/C12H19N3OS/c1-12(2)5-4-6-15(9-7-17-8-14-9)11(16)10(12)13-3/h7-8,10,13H,4-6H2,1-3H3
InChIKeyNFKKJXOATNELET-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.88
Rot. Bonds2

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

4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one (PubChem CID 20589924) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one
PubChem CID20589924
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one
SMILESCNC1C(=O)N(c2cscn2)CCCC1(C)C
InChIInChI=1S/C12H19N3OS/c1-12(2)5-4-6-15(9-7-17-8-14-9)11(16)10(12)13-3/h7-8,10,13H,4-6H2,1-3H3
InChIKeyNFKKJXOATNELET-UHFFFAOYSA-N
XLogP1.88
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one?
The IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one (CID 20589924) is 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one is CNC1C(=O)N(c2cscn2)CCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one?
The InChIKey is NFKKJXOATNELET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(2)5-4-6-15(9-7-17-8-14-9)11(16)10(12)13-3/h7-8,10,13H,4-6H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one?
4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylamino)-1-(1,3-thiazol-4-yl)azepan-2-one is sourced from PubChem (CID 20589924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).