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

C12H20N4OS — CID 20589909

IUPAC4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one
SMILESCNC1C(=O)N(c2nsc(C)n2)CCCC1(C)C
InChIInChI=1S/C12H20N4OS/c1-8-14-11(15-18-8)16-7-5-6-12(2,3)9(13-4)10(16)17/h9,13H,5-7H2,1-4H3
InChIKeyXGQCBEMQNYVCPO-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.59
Rot. Bonds2

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

4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one (PubChem CID 20589909) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one
PubChem CID20589909
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one
SMILESCNC1C(=O)N(c2nsc(C)n2)CCCC1(C)C
InChIInChI=1S/C12H20N4OS/c1-8-14-11(15-18-8)16-7-5-6-12(2,3)9(13-4)10(16)17/h9,13H,5-7H2,1-4H3
InChIKeyXGQCBEMQNYVCPO-UHFFFAOYSA-N
XLogP1.59
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one?
The IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one (CID 20589909) is 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one is CNC1C(=O)N(c2nsc(C)n2)CCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one?
The InChIKey is XGQCBEMQNYVCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-8-14-11(15-18-8)16-7-5-6-12(2,3)9(13-4)10(16)17/h9,13H,5-7H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one?
4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one has a molecular weight of 268.39 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one is sourced from PubChem (CID 20589909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).