3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

C11H16N4OS — CID 89340998

IUPAC3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESC=C1CCCN(Cc2nncs2)C(=O)C1NC
InChIInChI=1S/C11H16N4OS/c1-8-4-3-5-15(11(16)10(8)12-2)6-9-14-13-7-17-9/h7,10,12H,1,3-6H2,2H3
InChIKeyLISDDYAOLLETNK-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.80
Rot. Bonds3

About 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (PubChem CID 89340998) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
PubChem CID89340998
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESC=C1CCCN(Cc2nncs2)C(=O)C1NC
InChIInChI=1S/C11H16N4OS/c1-8-4-3-5-15(11(16)10(8)12-2)6-9-14-13-7-17-9/h7,10,12H,1,3-6H2,2H3
InChIKeyLISDDYAOLLETNK-UHFFFAOYSA-N
XLogP0.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (CID 89340998) is 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is C=C1CCCN(Cc2nncs2)C(=O)C1NC.
What is the InChIKey of 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The InChIKey is LISDDYAOLLETNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-8-4-3-5-15(11(16)10(8)12-2)6-9-14-13-7-17-9/h7,10,12H,1,3-6H2,2H3.
What are the key properties of 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one has a molecular weight of 252.34 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 89340998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).